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IAA

IAA
Name:	({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID
Formula:	C18 H13 N3 O4
SMILES:	O=C(O)CON=C3/C4=CC=CCC4=N/C3=C1/C2=CC=CCC2=NC1=O
InChi:	InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
Synonyms:	2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE
Definition date:	2005-03-23
Last modified:	2021-03-01
Identifier:	({[(2Z,3E)-2'-oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid

IAC

IAC
Name:	1H-INDOL-3-YLACETIC ACID
Formula:	C10 H9 N O2
SMILES:	O=C(O)Cc2c1ccccc1nc2
InChi:	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
Synonyms:	INDOLE ACETIC ACID
Definition date:	2007-02-23
Last modified:	2021-03-01
Identifier:	1H-indol-3-ylacetic acid

IB2

IB2
Name:	P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
Formula:	C21 H29 N10 O14 P3 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](S)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
InChi:	InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48-/m1/s1
Synonyms:	ADO-P-CH2-P-PS-ADO
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid

IBI

IBI
Name:	N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
Formula:	C34 H50 N8 O3
SMILES:	O=C6N(c1c(nc(nc1)Nc2ccc(cc2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(C(C)C)C6CC)C
InChi:	InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1
Synonyms:	Volasertib
Definition date:	2008-11-25
Last modified:	2021-03-01
Identifier:	N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide

ICP

ICP
Name:	2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE
Formula:	C6 H7 N3
SMILES:	[N@H]=C/1N=C(N=CC1=C)C
InChi:	InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3
Synonyms:	4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
Definition date:	2000-11-16
Last modified:	2021-03-01
Identifier:	(4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine

ID3

ID3
Name:	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Formula:	C13 H20 O
SMILES:	O=C(C=CC1=C(C)CCCC1(C)C)C
InChi:	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Synonyms:	beta-ionone
Definition date:	2010-10-12
Last modified:	2021-03-01
Identifier:	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

IDD

IDD
Name:	(5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
Formula:	C14 H16 N2 O4
SMILES:	OC2c1nc(cn1C(C(O)C2O)CO)c3ccccc3
InChi:	InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1
Synonyms:	GLUCO-PHENYLIMIDAZOLE
Definition date:	2002-05-22
Last modified:	2021-03-01
Identifier:	(5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

IDE

IDE
Name:	(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
Formula:	C15 H19 N3 O4
SMILES:	OC2c1nc(cn1C(C(O)C2O)CO)CNc3ccccc3
InChi:	InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
Synonyms:	ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
Definition date:	2005-05-11
Last modified:	2021-03-01
Identifier:	(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

IFC

IFC
Name:	N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide
Formula:	C23 H18 F3 N5 O3
SMILES:	O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc(c2)C(F)(F)F)ccc3C)c4oncc4
InChi:	InChI=1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)
Synonyms:	N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide
Definition date:	2008-08-01
Last modified:	2021-03-01
Identifier:	N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide

IVV

IVV
Name:	N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
Formula:	C24 H46 N3 O7 P
SMILES:	O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC
InChi:	InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1
Synonyms:	PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET
Definition date:	2010-10-28
Last modified:	2021-03-01
Identifier:	N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide

IWD

IWD
Name:	2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
Formula:	C7 H8 I N3 O4
SMILES:	O=C(O)C(N)CN1C=C(I)C(=O)NC1=O
InChi:	InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
Synonyms:	IODO-WILLARDIINE
Definition date:	2002-09-18
Last modified:	2021-03-01
Identifier:	3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine

IXM

IXM
Name:	(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
Formula:	C16 H11 N3 O2
SMILES:	O=C2C(c1ccccc1N2)=C4C(=NO)c3ccccc3N4
InChi:	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+
Synonyms:	INDIRUBIN-3'-MONOXIME
Definition date:	2003-08-06
Last modified:	2021-03-01
Identifier:	(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime

IXO

IXO
Name:	4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium
Formula:	C10 H17 N2 O2
SMILES:	C(#CCOC1=NOCC1)C[N+](C)(C)C
InChi:	InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
Synonyms:	Iperoxo
Definition date:	2013-09-20
Last modified:	2021-03-01
Release date:	2013-11-27
Identifier:	4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium

IYZ

IYZ
Name:	1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE
Formula:	C18 H18 N4 O
SMILES:	O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C
InChi:	InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
Synonyms:	IMIDAZOPYRIDAZIN 1
Definition date:	2005-10-07
Last modified:	2021-03-01
Identifier:	1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone

IZC

IZC
Name:	2H-IMIDAZOL-4-YLACETIC ACID
Formula:	C5 H6 N2 O2
SMILES:	O=C(O)CC1=NCN=C1
InChi:	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)
Synonyms:	IMIDAZOLE-4-ACETIC ACID
Definition date:	2006-02-22
Last modified:	2021-03-01
Identifier:	2H-imidazol-4-ylacetic acid

IZP

IZP
Name:	(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
Formula:	C13 H18 O2
SMILES:	O=C(O)C(c1ccc(cc1)CC(C)C)C
InChi:	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
Synonyms:	(R)-Ibuprofen
Definition date:	2010-11-15
Last modified:	2021-03-01
Identifier:	(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

J2A

J2A
Name:	(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:	C20 H24 N10 O11 P2 S2
SMILES:	C54C(COP(OC1C(O)C(OC1n3c2c(C(N=C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)n6c7c(nc6)c(ncn7)N
InChi:	InChI=1S/C20H24N10O11P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(39-18)2-37-43(35,45)41-13-10(31)6(1-36-42(34,44)40-12)38-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-,42+,43-/m1/s1
Synonyms:	nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
Definition date:	2018-08-03
Last modified:	2021-03-01
Release date:	2019-02-06
Identifier:	(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione

J3Z

J3Z
Name:	(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one
Formula:	C18 H22 O2
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O
InChi:	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Synonyms:	Estrone
Definition date:	2009-07-07
Last modified:	2021-03-01
Identifier:	(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

J43

J43
Name:	4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
Formula:	C12 H11 Cl N4 O3 S2
SMILES:	O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C=O)cc2
InChi:	InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
Synonyms:	4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
Definition date:	2010-04-22
Last modified:	2021-03-01
Identifier:	4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide

J5K

J5K
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C20 H25 N5 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N)nc3
InChi:	InChI=1S/C20H25N5O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26)/t16-,17+/m1/s1
Synonyms:	D-Phe-Pro-p-aminopyridine
Definition date:	2019-01-31
Last modified:	2021-03-01
Release date:	2020-02-19
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide

J75

J75
Name:	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
Formula:	C18 H18 N6 O4 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3[N+]([O-])=O
InChi:	InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
Synonyms:	4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Definition date:	2010-04-22
Last modified:	2021-03-01
Identifier:	4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide

J77

J77
Name:	(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE
Formula:	C21 H27 N3 O3
SMILES:	O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)CC2)cc3
InChi:	InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
Synonyms:	R77975
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

J80

J80
Name:	(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE
Formula:	C23 H31 N3 O3
SMILES:	O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2)cc3
InChi:	InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
Synonyms:	R80633
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate

J8D

J8D
Name:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Formula:	C16 H12 O6
SMILES:	COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
InChi:	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Synonyms:	diosmetin
Definition date:	2018-08-22
Last modified:	2021-03-01
Release date:	2019-01-23
Identifier:	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one

J8G

J8G
Name:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Formula:	C16 H12 O7
SMILES:	c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3OC)O)=O)O
InChi:	InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
Synonyms:	rhamnetin
Definition date:	2018-08-22
Last modified:	2021-03-01
Release date:	2019-01-23
Identifier:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one

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