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19J

19J
Name:	2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid
Formula:	C11 H11 N7 O5
SMILES:	NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(O)=O
InChi:	InChI=1S/C11H11N7O5/c12-11-17-8-7(10(23)18-11)14-1-4(16-8)9(22)15-2-5(19)13-3-6(20)21/h1H,2-3H2,(H,13,19)(H,15,22)(H,20,21)(H3,12,16,17,18,23)
Definition date:	2012-11-09
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid

19L

19L
Name:	(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Formula:	C21 H20 N8 O6
SMILES:	NC1=NC(=O)c2ncc(nc2N1)C(=O)N[CH](CO)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
InChi:	InChI=1S/C21H20N8O6/c22-21-28-16-15(19(33)29-21)24-7-13(25-16)17(31)27-14(8-30)18(32)26-12(20(34)35)5-9-6-23-11-4-2-1-3-10(9)11/h1-4,6-7,12,14,23,30H,5,8H2,(H,26,32)(H,27,31)(H,34,35)(H3,22,25,28,29,33)/t12-,14-/m0/s1
Definition date:	2012-11-09
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

19M

19M
Name:	(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:	C27 H26 N8 O6
SMILES:	NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O
InChi:	InChI=1S/C27H26N8O6/c28-27-34-22-21(25(39)35-27)29-13-19(32-22)23(37)30-14-20(36)31-17(11-15-7-3-1-4-8-15)24(38)33-18(26(40)41)12-16-9-5-2-6-10-16/h1-10,13,17-18H,11-12,14H2,(H,30,37)(H,31,36)(H,33,38)(H,40,41)(H3,28,32,34,35,39)/t17-,18-/m0/s1
Definition date:	2012-11-09
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

1CG

1CG
Name:	[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
Formula:	C23 H18 F N3 O6 S
SMILES:	O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S(=O)(=O)Nc4ccc(F)cc4
InChi:	InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1
Definition date:	2012-12-05
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid

1CT

1CT
Name:	[2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
Formula:	C15 H13 F3 N O5 P
SMILES:	FC(F)(F)c1ccccc1NC(=O)COc2ccccc2P(=O)(O)O
InChi:	InChI=1S/C15H13F3NO5P/c16-15(17,18)10-5-1-2-6-11(10)19-14(20)9-24-12-7-3-4-8-13(12)25(21,22)23/h1-8H,9H2,(H,19,20)(H2,21,22,23)
Definition date:	2011-07-29
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	[2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic 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

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

HOB

HOB
Name:	(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]propyl}carbamate
Formula:	C36 H62 N O9 P
SMILES:	O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O
InChi:	InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33-,35+,36-/m1/s1
Definition date:	2004-03-26
Last modified:	2012-12-21
Identifier:	(3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]propyl}carbamate

HSD

HSD
Name:	(1S,2S,3R,6R)-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+/m1/s1
Definition date:	2009-01-14
Last modified:	2012-12-21
Identifier:	(1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

I23

I23
Name:	N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide
Formula:	C22 H34 N2 O3 S
SMILES:	O=S(=O)(c1c(cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3
InChi:	InChI=1S/C22H34N2O3S/c1-16-14-17(2)21(18(3)15-16)28(26,27)24-12-10-19(11-13-24)22(25)23-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,23,25)
Definition date:	2012-10-12
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide

IA9

IA9
Name:	2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
Formula:	C19 H20 Cl F N4 O3
SMILES:	Fc1ccc(c(Cl)c1C)C(=O)Nc3c(N2CCN(C)CC2)ccc(N(=O)=O)c3
InChi:	InChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)
Definition date:	2012-12-13
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

IHA

IHA
Name:	{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
Formula:	C21 H19 N5 O5 S
SMILES:	O=C(O)COc1cc2nc(sc2cc1)CNc4nc(c3c(OC)cccc3OC)cnn4
InChi:	InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
Definition date:	2012-03-26
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	{[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid

IHC

IHC
Name:	{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
Formula:	C19 H13 Cl2 N5 O3 S
SMILES:	Clc1cccc(Cl)c1c2nc(nnc2)NCc3nc4cc(OCC(=O)O)ccc4s3
InChi:	InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)
Definition date:	2012-03-26
Last modified:	2012-12-21
Release date:	2012-12-21
Identifier:	{[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic 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

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

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

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

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