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3VE
3VE
Name:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
Formula:C22 H18 Cl N7
SMILES:Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
InChi:InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
Definition date:2014-11-12
Last modified:2014-12-12
Release date:2014-12-17
Identifier:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
3DL
3DL
Name:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Formula:C17 H12 N2 O3
SMILES:O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3
InChi:InChI=1S/C17H12N2O3/c20-14-3-1-2-13(8-14)16-10-18-9-15(19-16)11-4-6-12(7-5-11)17(21)22/h1-10,20H,(H,21,22)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DV
3DV
Name:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Formula:C17 H13 N3 O3
SMILES:O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)c3
InChi:InChI=1S/C17H13N3O3/c18-16-15(10-4-6-11(7-5-10)17(22)23)20-14(9-19-16)12-2-1-3-13(21)8-12/h1-9,21H,(H2,18,19)(H,22,23)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DW
3DW
Name:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
Formula:C22 H21 N5 O2
SMILES:O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
3DX
3DX
Name:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
Formula:C22 H20 N6
SMILES:N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
Definition date:2014-07-30
Last modified:2014-12-12
Release date:2014-12-17
Identifier:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
3G6
3G6
Name:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
Formula:C22 H32 O3
SMILES:O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
InChi:InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1
Definition date:2014-08-14
Last modified:2014-12-12
Release date:2014-12-17
Identifier:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
E91
E91
Name:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Formula:C21 H14 N2 O2
SMILES:O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3
InChi:InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
Definition date:2014-10-20
Last modified:2014-12-12
Release date:2014-12-17
Identifier:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Y22
Y22
Name:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
Formula:C18 H11 F6 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F
InChi:InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
Definition date:2014-04-02
Last modified:2014-12-05
Release date:2014-12-10
Identifier:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
R26
R26
Name:3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C18 H11 F3 N4 O2
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3
InChi:InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
RG2
RG2
Name:3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C17 H11 Cl F3 N3 O2
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(Cl)cc3
InChi:InChI=1S/C17H11ClF3N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
R57
R57
Name:3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C18 H13 F4 N3 O3
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3
InChi:InChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
R58
R58
Name:3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C19 H16 F3 N3 O3
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OCC)cc3
InChi:InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
RRV
RRV
Name:(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
Formula:C16 H25 N O4
SMILES:O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO
InChi:InChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
Definition date:2014-04-11
Last modified:2014-12-05
Release date:2014-12-10
Identifier:(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
33H
33H
Name:3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
Formula:C24 H33 N O5 S
SMILES:O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C
InChi:InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1
Definition date:2014-06-09
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
35O
35O
Name:N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
Formula:C20 H24 N6 O3
SMILES:O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C
InChi:InChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
Definition date:2014-06-19
Last modified:2014-12-05
Release date:2014-12-10
Identifier:N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
36C
36C
Name:3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C17 H11 F4 N3 O2
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(F)cc3
InChi:InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
Definition date:2014-04-04
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
1UA
1UA
Name:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:C15 H16 N2 O S
SMILES:O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
InChi:InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
Definition date:2013-06-05
Last modified:2014-12-05
Release date:2014-12-10
Identifier:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
1W9
1W9
Name:(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
Formula:C11 H15 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
InChi:InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
Definition date:2014-02-24
Last modified:2014-12-05
Release date:2014-12-10
Identifier:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-serine
3M8
3M8
Name:2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
Formula:C9 H8 F N O4 S2
SMILES:O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N
InChi:InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)
Definition date:2014-09-22
Last modified:2014-12-05
Release date:2014-12-10
Identifier:2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
3PQ
3PQ
Name:2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
Formula:C13 H14 Cl N3 O4
SMILES:O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2
InChi:InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1
Definition date:2014-10-02
Last modified:2014-12-05
Release date:2014-12-10
Identifier:2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
3PU
3PU
Name:5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Formula:C16 H11 Cl N4 O4 S
SMILES:Clc1cc2cc(oc2cc1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4
InChi:InChI=1S/C16H11ClN4O4S/c17-9-1-2-10-8(5-9)6-11(25-10)12(22)19-7-16(14-18-3-4-26-14)13(23)20-15(24)21-16/h1-6H,7H2,(H,19,22)(H2,20,21,23,24)/t16-/m1/s1
Definition date:2014-10-02
Last modified:2014-12-05
Release date:2014-12-10
Identifier:5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
3PW
3PW
Name:5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Formula:C17 H14 Cl N5 O4
SMILES:O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
InChi:InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
Definition date:2014-10-02
Last modified:2014-12-05
Release date:2014-12-10
Identifier:5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
3W7
3W7
Name:1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
Formula:C22 H25 N5 O2
SMILES:O=C2c1c(cnn1C(C)C)CC5(C2)CCN(C(=O)c3cc4cnnc4cc3)CC5
InChi:InChI=1S/C22H25N5O2/c1-14(2)27-20-17(13-24-27)10-22(11-19(20)28)5-7-26(8-6-22)21(29)15-3-4-18-16(9-15)12-23-25-18/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,23,25)
Definition date:2014-11-24
Last modified:2014-12-05
Release date:2014-12-10
Identifier:1'-(2H-indazol-5-ylcarbonyl)-1-(propan-2-yl)-1,4-dihydrospiro[indazole-5,4'-piperidin]-7(6H)-one
3WE
3WE
Name:(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
Formula:C15 H14 Br N5 O
SMILES:Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5
InChi:InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1
Definition date:2014-11-25
Last modified:2014-12-05
Release date:2014-12-10
Identifier:(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
3WQ
3WQ
Name:1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
Formula:C20 H21 N O4 S
SMILES:O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C
InChi:InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
Definition date:2014-11-28
Last modified:2014-12-05
Release date:2014-12-10
Identifier:1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone

223532

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