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9CR

9CR
Name:	(9cis)-retinoic acid
Formula:	C20 H28 O2
SMILES:	O=C(O)C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChi:	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
Definition date:	2012-12-18
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	(9cis)-retinoic acid

ACI

ACI
Name:	6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
Formula:	C7 H13 N O4
SMILES:	OC1C(N)C=C(C(O)C1O)CO
InChi:	InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
Definition date:	1999-07-08
Last modified:	2012-12-21
Identifier:	(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

RS8

RS8
Name:	N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine
Formula:	C18 H17 N7 O5
SMILES:	O=C(O)C(NC(=O)CNC(=O)c1nc2c(nc1)C(=O)N=C(N)N2)Cc3ccccc3
InChi:	InChI=1S/C18H17N7O5/c19-18-24-14-13(16(28)25-18)20-7-11(23-14)15(27)21-8-12(26)22-10(17(29)30)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,21,27)(H,22,26)(H,29,30)(H3,19,23,24,25,28)/t10-/m0/s1
Definition date:	2012-11-09
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine

TIA

TIA
Name:	2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
Formula:	C9 H12 N2 O4 S
SMILES:	O=C(c1nc(sc1)C2OC(C(O)C2O)C)N
InChi:	InChI=1S/C9H12N2O4S/c1-3-5(12)6(13)7(15-3)9-11-4(2-16-9)8(10)14/h2-3,5-7,12-13H,1H3,(H2,10,14)/t3-,5-,6-,7-/m1/s1
Definition date:	1999-07-08
Last modified:	2012-12-21
Identifier:	(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol

12L

12L
Name:	(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Formula:	C8 H13 N O2
SMILES:	O=C(O)C1NCC2C1C2(C)C
InChi:	InChI=1S/C8H13NO2/c1-8(2)4-3-9-6(5(4)8)7(10)11/h4-6,9H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m0/s1
Definition date:	2012-10-01
Last modified:	2012-12-20
Identifier:	(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

2BJ

2BJ
Name:	2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid
Formula:	C22 H18 N2 O6
SMILES:	[O-][N+](=O)c1cc(c(C(=O)O)cc1)C(=O)Nc3cccc(Oc2ccc(c(c2)C)C)c3
InChi:	InChI=1S/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)20-12-16(24(28)29)7-9-19(20)22(26)27/h3-12H,1-2H3,(H,23,25)(H,26,27)
Definition date:	2011-06-17
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid

VYD

VYD
Name:	(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide
Formula:	C24 H37 Cl N4 O2
SMILES:	Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
InChi:	InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
Definition date:	2012-10-11
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide

VYE

VYE
Name:	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
Formula:	C23 H35 Cl N4 O2
SMILES:	Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
InChi:	InChI=1S/C23H35ClN4O2/c1-16(2)9-10-26-22(30)17-11-18(13-25-12-17)28-14-21(29)27(15-23(28,3)4)20-8-6-5-7-19(20)24/h5-8,16-18,25H,9-15H2,1-4H3,(H,26,30)/t17-,18+/m0/s1
Definition date:	2012-10-11
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide

VYF

VYF
Name:	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
Formula:	C27 H43 Cl N4 O2
SMILES:	Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C
InChi:	InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/t20-,22+/m0/s1
Definition date:	2012-10-11
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

0FW

0FW
Name:	4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
Formula:	C27 H19 N O6
SMILES:	O=C(O)c4cc(Oc1cccc(c1)NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O
InChi:	InChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)
Definition date:	2011-06-17
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid

0RX

0RX
Name:	2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide
Formula:	C21 H20 N4 O3
SMILES:	O=C(Nc2ccc(Oc1ccncc1)cc2)c3cc(ncc3)N4CCOCC4
InChi:	InChI=1S/C21H20N4O3/c26-21(16-5-10-23-20(15-16)25-11-13-27-14-12-25)24-17-1-3-18(4-2-17)28-19-6-8-22-9-7-19/h1-10,15H,11-14H2,(H,24,26)
Definition date:	2012-05-10
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridine-4-carboxamide

N61

N61
Name:	1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea
Formula:	C20 H23 N5 O2
SMILES:	O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Oc2ccncc2)cc3
InChi:	InChI=1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)
Definition date:	2012-05-10
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea

0YU

0YU
Name:	N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
Formula:	C26 H21 N7 O4
SMILES:	[O-][N+](=O)c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)Nc5ccc(C4=NCCN4)cc5
InChi:	InChI=1S/C26H21N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,13-15H,11-12H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide

0YV

0YV
Name:	2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
Formula:	C26 H22 Br2 N2
SMILES:	Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN
InChi:	InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine

0YW

0YW
Name:	2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
Formula:	C24 H30 N2 O6
SMILES:	[O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc(OCCCCCCCCCC)ccc2
InChi:	InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid

0YX

0YX
Name:	(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid
Formula:	C21 H28 Br O5 P
SMILES:	Brc2cc(c(OCc1cccc(OCCCCCCCC)c1)cc2)P(=O)(O)O
InChi:	InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid

0YY

0YY
Name:	(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
Formula:	C18 H24 O5
SMILES:	O=C(O)C(O)=CC(=O)c1ccc(OCCCCCCCC)cc1
InChi:	InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid

0YZ

0YZ
Name:	(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C20 H28 O5
SMILES:	O=C(O)C(O)=CC(=O)c1cc(OCCCCCCCCCC)ccc1
InChi:	InChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,22H,2-9,13H2,1H3,(H,23,24)/b19-15-
Definition date:	2012-09-18
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid

SAX

SAX
Name:	2-(dodecyloxy)-6-hydroxybenzoic acid
Formula:	C19 H30 O4
SMILES:	O=C(O)c1c(O)cccc1OCCCCCCCCCCCC
InChi:	InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-15-23-17-14-12-13-16(20)18(17)19(21)22/h12-14,20H,2-11,15H2,1H3,(H,21,22)
Definition date:	2011-06-17
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	2-(dodecyloxy)-6-hydroxybenzoic acid

06F

06F
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
Formula:	C32 H35 N5 O2
SMILES:	O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5
InChi:	InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39)
Definition date:	2011-12-14
Last modified:	2012-12-14
Release date:	2012-12-14
Identifier:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea

LEP

LEP
Name:	N~2~-phosphono-L-leucinamide
Formula:	C6 H15 N2 O4 P
SMILES:	O=P(O)(O)NC(C(=O)N)CC(C)C
InChi:	InChI=1S/C6H15N2O4P/c1-4(2)3-5(6(7)9)8-13(10,11)12/h4-5H,3H2,1-2H3,(H2,7,9)(H3,8,10,11,12)/t5-/m0/s1
Synonyms:	P-Leu-NH2
Definition date:	2009-01-20
Last modified:	2012-12-11
Identifier:	N~2~-phosphono-L-leucinamide

0SB

0SB
Name:	N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine
Formula:	C21 H20 F3 N5
SMILES:	FC(F)(F)c1cc(ncc1)Nc2nc(ccc2)c3cc(ccc3)N4CCNCC4
InChi:	InChI=1S/C21H20F3N5/c22-21(23,24)16-7-8-26-20(14-16)28-19-6-2-5-18(27-19)15-3-1-4-17(13-15)29-11-9-25-10-12-29/h1-8,13-14,25H,9-12H2,(H,26,27,28)
Definition date:	2012-05-21
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine

14B

14B
Name:	2-amino-3,5-dimethylbenzoic acid
Formula:	C9 H11 N O2
SMILES:	O=C(O)c1cc(cc(c1N)C)C
InChi:	InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
Definition date:	2012-01-05
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	2-amino-3,5-dimethylbenzoic acid

15H

15H
Name:	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol
Formula:	C24 H25 N5 O2 S
SMILES:	OC(C)C5CCN(c4nccnc4Oc1ccc(cc1)Nc2nc3ccccc3s2)CC5
InChi:	InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)/t16-/m0/s1
Definition date:	2012-10-12
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	(1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl}piperidin-4-yl)ethanol

15J

15J
Name:	(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
Formula:	C24 H25 N5 O2
SMILES:	n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO
InChi:	InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)
Definition date:	2012-10-12
Last modified:	2012-12-07
Release date:	2012-12-07
Identifier:	(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol

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