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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
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
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
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
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
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
TIF
TIF
Name:N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:C26 H35 N5 O4 S
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
InChi:InChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
Definition date:2011-12-19
Last modified:2012-12-07
Release date:2012-12-07
Identifier:N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
09U
09U
Name:(methoxymethyl)cyclopropane
Formula:C5 H10 O
SMILES:cyclopropylmethyl methyl ether
InChi:InChI=1S/C5H10O/c1-6-4-5-2-3-5/h5H,2-4H2,1H3
Definition date:2011-11-15
Last modified:2012-12-07
Release date:2012-12-07
Identifier:(methoxymethyl)cyclopropane
09V
09V
Name:cyclopropylmethanol
Formula:C4 H8 O
SMILES:OCC1CC1
InChi:InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
Definition date:2011-11-16
Last modified:2012-12-07
Release date:2012-12-07
Identifier:cyclopropylmethanol
HPJ
HPJ
Name:1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
Formula:C22 H21 N3 O3
SMILES:O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
InChi:InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
Definition date:2012-08-24
Last modified:2012-12-07
Release date:2012-12-07
Identifier:1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
UA2
UA2
Name:3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
Formula:C11 H15 N5 O3
SMILES:OC3C(c2c1ncnc(N)c1nc2)NC(CO)C3O
InChi:InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1
Definition date:2006-08-23
Last modified:2012-12-06
Identifier:(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
0OK
0OK
Name:3-phenylquinazolin-4(3H)-one
Formula:C14 H10 N2 O
SMILES:O=C1c3ccccc3N=CN1c2ccccc2
InChi:InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:3-phenylquinazolin-4(3H)-one

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