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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

I41

I41
Name:	2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID
Formula:	C18 H22 N4 O5
SMILES:	COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
InChi:	InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15-/m0/s1
Synonyms:	COMPOUND 41367
Definition date:	2011-02-28
Last modified:	2021-03-01
Identifier:	2-[[2-[[(2S)-3-(3H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid

I52

I52
Name:	N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE
Formula:	C29 H42 N4 O6 S
SMILES:	O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C
InChi:	InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
Synonyms:	SC-74020
Definition date:	2000-12-19
Last modified:	2021-03-01
Identifier:	N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide

I5I

I5I
Name:	2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
Formula:	C12 H9 N3 O S
SMILES:	S=C=Nc3cc1c(oc(c1)C2=NCCN2)cc3
InChi:	InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)
Synonyms:	2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
Definition date:	2010-12-21
Last modified:	2021-03-01
Identifier:	2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

I83

I83
Name:	bis(chloranyl)-(dimethylamino)-(methylamino)platinum
Formula:	C3 H10 Cl2 N2 Pt
SMILES:	Cl[Pt](Cl)(NC)N(C)C
InChi:	InChI=1S/C2H6N.CH4N.2ClH.Pt/c1-3-2
Synonyms:	trans-dimethylamine methylamine dichlorido platinum(II)
Definition date:	2014-06-09
Last modified:	2021-03-01
Release date:	2014-07-30
Identifier:	platinum(4+) chloride dimethylazanide methylazanide (1:2:1:1)

I84

I84
Name:	[2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE
Formula:	C19 H22 N2 O5 S
SMILES:	O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C
InChi:	InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
Synonyms:	INHIBITOR IDD 384
Definition date:	2000-03-21
Last modified:	2021-03-01
Identifier:	N-[(2,6-dimethyl-4-{[(2-methylphenyl)acetyl]amino}phenyl)sulfonyl]glycine

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

1BN

1BN
Name:	1-BENZYL-1H-IMIDAZOLE
Formula:	C10 H10 N2
SMILES:	n1ccn(c1)Cc2ccccc2
InChi:	InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
Synonyms:	1-BENZYLIMIDAZOLE
Definition date:	2005-08-01
Last modified:	2021-03-01
Identifier:	1-benzyl-1H-imidazole

1BU

1BU
Name:	1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C29 H30 N8 O
SMILES:	O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
InChi:	InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
Synonyms:	1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
Definition date:	2008-11-05
Last modified:	2021-03-01
Identifier:	1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea

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

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