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OAP

OAP
Name:	4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
Formula:	C31 H37 N O3 S
SMILES:	O=C(O)CCC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3ccccc3
InChi:	InChI=1S/C31H37NO3S/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)24-36-29-20-17-27(18-21-29)23-26-14-8-4-9-15-26/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(4S)-5-[(4-benzylphenyl)sulfanyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid

03C

03C
Name:	[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Formula:	C23 H26 N4 O3 S
SMILES:	O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
InChi:	InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone

OAW

OAW
Name:	2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
Formula:	C13 H15 N7 O
SMILES:	O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)c3cnnc3
InChi:	InChI=1S/C13H15N7O/c1-6(2)20-11-9(7(3)17-13(14)19-11)18-10(12(20)21)8-4-15-16-5-8/h4-6H,1-3H3,(H,15,16)(H2,14,17,19)
Definition date:	2010-08-11
Last modified:	2011-06-04
Identifier:	2-amino-4-methyl-8-(propan-2-yl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one

03Q

03Q
Name:	2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Formula:	C22 H19 Cl F3 N5 O3
SMILES:	FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
InChi:	InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
Definition date:	2010-11-30
Last modified:	2011-06-04
Identifier:	2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol

03R

03R
Name:	2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
Formula:	C29 H26 F2 N4 O4
SMILES:	O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4
InChi:	InChI=1S/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1
Definition date:	2005-08-01
Last modified:	2011-06-04
Identifier:	2-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-{[(1S)-1-methyl-3-phenylpropyl]amino}pyridin-2-yl]oxy}benzoic acid

OBA

OBA
Name:	2-(OXALYL-AMINO)-BENZOIC ACID
Formula:	C9 H7 N O5
SMILES:	O=C(Nc1ccccc1C(=O)O)C(=O)O
InChi:	InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
Definition date:	2000-04-18
Last modified:	2011-06-04
Identifier:	2-[(carboxycarbonyl)amino]benzoic acid

041

041
Name:	2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
Formula:	C15 H10 F N O3
SMILES:	Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)C=C)c3
InChi:	InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
Definition date:	2004-08-19
Last modified:	2011-06-04
Identifier:	7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

OBI

OBI
Name:	1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
Formula:	C14 H16 N4 O3
SMILES:	ON=Cc1cc[n+](cc1)COC[n+]2ccc(C=NO)cc2
InChi:	InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
Definition date:	2006-05-15
Last modified:	2011-06-04
Identifier:	1,1'-(oxydimethanediyl)bis{4-[(E)-(hydroxyimino)methyl]pyridinium}

047

047
Name:	1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
Formula:	C23 H28 N2
SMILES:	c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
InChi:	InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
Definition date:	2007-04-19
Last modified:	2011-06-04
Identifier:	1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine

OBN

OBN
Name:	OUABAIN
Formula:	C29 H44 O12
SMILES:	O=C1OCC(=C1)C4CCC5(O)C3CCC6(O)CC(OC2OC(C(O)C(O)C2O)C)CC(O)C6(CO)C3C(O)CC45C
InChi:	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1alpha,3beta,5beta,11alpha,17alpha)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1,5,11,14,19-pentahydroxycard-20(22)-enolide

04K

04K
Name:	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C26 H28 F N5 O3
SMILES:	Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
InChi:	InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

04L

04L
Name:	2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
Formula:	C29 H23 N5 O2
SMILES:	O=C(C=Cc1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
InChi:	InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide

051

051
Name:	(1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID
Formula:	C26 H23 F N2 O7 S
SMILES:	O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4
InChi:	InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1
Definition date:	2010-08-26
Last modified:	2011-06-04
Identifier:	(1R,3R,4S)-4-[({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)amino]cyclohexane-1,3-dicarboxylic acid

OCG

OCG
Name:	5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide
Formula:	C21 H18 N6 O3
SMILES:	O=C(c3ccc(c(NC(=O)c1c(N)n(nc1)c2ccccc2)c3)C)Nc4nocc4
InChi:	InChI=1S/C21H18N6O3/c1-13-7-8-14(20(28)25-18-9-10-30-26-18)11-17(13)24-21(29)16-12-23-27(19(16)22)15-5-3-2-4-6-15/h2-12H,22H2,1H3,(H,24,29)(H,25,26,28)
Definition date:	2010-08-12
Last modified:	2011-06-04
Identifier:	5-amino-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide

055

055
Name:	(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
Formula:	C27 H22 Cl N3 O4
SMILES:	Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
InChi:	InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid

057

057
Name:	N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
Formula:	C21 H22 N4 O2
SMILES:	O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
InChi:	InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
Definition date:	2009-01-09
Last modified:	2011-06-04
Identifier:	N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

059

059
Name:	(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
Formula:	C22 H31 N2 O6 P S
SMILES:	O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
InChi:	InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
Definition date:	2007-04-20
Last modified:	2011-06-04
Identifier:	(2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid

05B

05B
Name:	2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
Formula:	C22 H21 N5 O3
SMILES:	O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
InChi:	InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
Definition date:	2011-03-17
Last modified:	2011-06-04
Identifier:	2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one

05S

05S
Name:	(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:	C24 H32 N4 O2
SMILES:	O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
InChi:	InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
Definition date:	2011-02-24
Last modified:	2011-06-04
Identifier:	(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

062

062
Name:	3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
Formula:	C26 H25 Cl N4 O4
SMILES:	O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
InChi:	InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1
Definition date:	2005-05-26
Last modified:	2011-06-04
Identifier:	N-[2-(aminomethyl)-5-chlorobenzyl]-1-{[(5R)-5-hydroxy-2-oxido-5H-indeno[1,2-c]pyridin-5-yl]carbonyl}-L-prolinamide

ODE

ODE
Name:	DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
Formula:	C24 H24 O7
SMILES:	O=C(OCC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2ccc(O)cc2
InChi:	InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
Definition date:	2007-07-11
Last modified:	2011-06-04
Identifier:	diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

064

064
Name:	3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:	C28 H22 Cl3 N O4
SMILES:	O=C(O)c1cccc(c1)C=Cc4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
InChi:	InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
Definition date:	2008-06-05
Last modified:	2011-06-04
Identifier:	3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

066

066
Name:	6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
Formula:	C27 H26 N4 O5 S
SMILES:	O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
InChi:	InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
Definition date:	2009-04-03
Last modified:	2011-06-04
Identifier:	6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide

068

068
Name:	(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
Formula:	C19 H20 O4
SMILES:	O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
InChi:	InChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1
Definition date:	2009-07-22
Last modified:	2011-06-04
Identifier:	(3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid

ODP

ODP
Name:	4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
Formula:	C21 H29 N7 O18 P3
SMILES:	NC(=O)[CH]1C=[N+](C=CC1=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1
Definition date:	2002-05-17
Last modified:	2011-06-04
Identifier:	[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4-oxo-3H-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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