| 0U4 | Name: | N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | Formula: | C42 H53 N5 O5 S | SMILES: | O=S(=O)(N(c2cc(C(=O)NC(c1ccccc1)C)cc(c2)C(=O)NC(Cc3ccccc3)C(O)CNCCC5CCN(Cc4ccccc4)CC5)C)C | InChi: | InChI=1S/C42H53N5O5S/c1-31(35-17-11-6-12-18-35)44-41(49)36-26-37(28-38(27-36)46(2)53(3,51)52)42(50)45-39(25-33-13-7-4-8-14-33)40(48)29-43-22-19-32-20-23-47(24-21-32)30-34-15-9-5-10-16-34/h4-18,26-28,31-32,39-40,43,48H,19-25,29-30H2,1-3H3,(H,44,49)(H,45,50)/t31-,39+,40-/m1/s1 | Definition date: | 2012-06-13 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
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| 0WF | Name: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | Formula: | C21 H25 N5 O2 | SMILES: | O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C | InChi: | InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1 | Definition date: | 2012-07-23 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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| 0WL | Name: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | Formula: | C19 H23 N7 O | SMILES: | O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C | InChi: | InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1 | Definition date: | 2012-07-25 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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| 0X6 | Name: | 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide | Formula: | C17 H12 Cl2 N4 O2 | SMILES: | O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3 | InChi: | InChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25) | Definition date: | 2012-08-28 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide |
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| 0XH | Name: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Formula: | C16 H12 Cl2 F N3 O2 | SMILES: | O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3F | InChi: | InChI=1S/C16H12Cl2FN3O2/c17-10-2-1-3-11(18)14(10)16(24)21-8-4-5-20-13(6-8)22-15(23)9-7-12(9)19/h1-6,9,12H,7H2,(H2,20,21,22,23,24)/t9-,12+/m0/s1 | Definition date: | 2012-08-28 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide |
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| 0XP | Name: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | Formula: | C17 H11 Cl2 F N4 O2 | SMILES: | O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F | InChi: | InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1 | Definition date: | 2012-08-29 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide |
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| 1N4 | Name: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid | Formula: | C8 H13 N3 O3 | SMILES: | O=C(O)C(c1c(cnn1O)CCC)N | InChi: | InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1 | Definition date: | 2013-04-03 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid |
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| 1P7 | Name: | 6-chloro-2,3-dihydro-1H-isoindol-1-one | Formula: | C8 H6 Cl N O | SMILES: | Clc1cc2C(=O)NCc2cc1 | InChi: | InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11) | Definition date: | 2013-04-19 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 6-chloro-2,3-dihydro-1H-isoindol-1-one |
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| 1P8 | Name: | 6-bromo-1,3-dihydro-2H-indol-2-one | Formula: | C8 H6 Br N O | SMILES: | Brc1ccc2c(c1)NC(=O)C2 | InChi: | InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11) | Definition date: | 2013-04-19 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 6-bromo-1,3-dihydro-2H-indol-2-one |
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| 1P9 | Name: | (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid | Formula: | C22 H22 Br N3 O4 | SMILES: | O=C(O)CC(N2c1ccccc1N(C2=O)Cc4cc(Br)cc3NC(=O)Cc34)CCC | InChi: | InChI=1S/C22H22BrN3O4/c1-2-5-15(10-21(28)29)26-19-7-4-3-6-18(19)25(22(26)30)12-13-8-14(23)9-17-16(13)11-20(27)24-17/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,24,27)(H,28,29)/t15-/m0/s1 | Definition date: | 2013-04-19 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid |
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| 1J3 | Name: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide | Formula: | C28 H37 F N8 O3 | SMILES: | O=C(NN1CCN(CC1)C)c5ccc(Nc4nc3N(C2CCCC2)CC(F)(/C=C)C(=O)N(c3cn4)C)c(OC)c5 | InChi: | InChI=1S/C28H37FN8O3/c1-5-28(29)18-37(20-8-6-7-9-20)24-22(35(3)26(28)39)17-30-27(32-24)31-21-11-10-19(16-23(21)40-4)25(38)33-36-14-12-34(2)13-15-36/h5,10-11,16-17,20H,1,6-9,12-15,18H2,2-4H3,(H,33,38)(H,30,31,32)/t28-/m1/s1 | Definition date: | 2013-02-12 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide |
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| 1J4 | Name: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide | Formula: | C27 H34 F3 N7 O3 | SMILES: | FC5(F)C(=O)N(c1c(nc(nc1)Nc3c(OC)cc(C(=O)NC2CCN(C)CC2)c(F)c3)N(C4CCCC4)C5)C | InChi: | InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34) | Definition date: | 2013-02-12 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
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| 1R5 | Name: | 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one | Formula: | C15 H10 F N O2 | SMILES: | Fc3ccc(c1ccc2c(c1)NC(=O)C(O)=C2)cc3 | InChi: | InChI=1S/C15H10FNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)15(19)17-13(11)7-10/h1-8,18H,(H,17,19) | Definition date: | 2013-05-03 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one |
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| 1RN | Name: | (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine | Formula: | C12 H16 N3 O10 P S | SMILES: | O=C(O)C/N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O | InChi: | InChI=1S/C12H16N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h1,3,6,8-9,11,18-19H,2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/b13-1+/t6-,8-,9+,11-/m1/s1 | Definition date: | 2013-05-09 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine |
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| 1RS | Name: | 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine | Formula: | C13 H15 N5 | SMILES: | n4c1nccc1c2c(ncn2C3CCNCC3)c4 | InChi: | InChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16) | Definition date: | 2013-05-23 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
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| 1RT | Name: | 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid | Formula: | C5 H5 N3 O3 | SMILES: | O=C1N=C(N)C(C(=O)O)=CN1 | InChi: | InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11) | Definition date: | 2013-05-10 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid |
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| 1LJ | Name: | 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea | Formula: | C19 H18 N4 O3 S | SMILES: | O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)NCc3cnc(N)cc3 | InChi: | InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24) | Definition date: | 2013-03-19 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)phenyl]urea |
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| 3LD | Name: | 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one | Formula: | C12 H12 N2 O2 | SMILES: | O=C1C=C(NN=C1O)CCc2ccccc2 | InChi: | InChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16) | Definition date: | 2013-01-24 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one |
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| 8LG | Name: | pyridine-2,3-diol | Formula: | C5 H5 N O2 | SMILES: | Oc1cccnc1O | InChi: | InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) | Definition date: | 2013-01-24 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | pyridine-2,3-diol |
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| 2LD | Name: | 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one | Formula: | C13 H13 N O2 | SMILES: | O=C1C(O)=CC(=CN1)CCc2ccccc2 | InChi: | InChI=1S/C13H13NO2/c15-12-8-11(9-14-13(12)16)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,14,16) | Definition date: | 2013-01-24 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one |
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| IXE | Name: | N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine | Formula: | C14 H11 F3 N6 | SMILES: | Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C | InChi: | InChI=1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22) | Definition date: | 2013-02-08 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine |
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| IXF | Name: | N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine | Formula: | C17 H20 N6 | SMILES: | n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C | InChi: | InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22) | Definition date: | 2013-02-08 | Last modified: | 2013-05-24 | Release date: | 2013-05-29 | Identifier: | N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine |
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| YI2 | Name: | (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol | Formula: | C28 H44 O4 S | SMILES: | OC3C(=CCO)C(O)C/C(=CC=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3 | InChi: | InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13-/t19-,24-,25+,26+,27+/m0/s1 | Definition date: | 2012-06-21 | Last modified: | 2013-05-17 | Release date: | 2013-05-22 | Identifier: | (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol |
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| YI3 | Name: | (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol | Formula: | C30 H52 O3 | SMILES: | OC3CC(=C/C=C1C(CCCC)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 | InChi: | InChI=1S/C30H52O3/c1-6-7-10-23-15-17-30(5)27(21(2)9-8-16-29(3,4)33)13-14-28(30)26(23)12-11-22-18-24(31)20-25(32)19-22/h11-12,21,23-25,27-28,31-33H,6-10,13-20H2,1-5H3/b26-12+/t21-,23-,24-,25-,27-,28+,30-/m1/s1 | Definition date: | 2012-06-06 | Last modified: | 2013-05-17 | Release date: | 2013-05-22 | Identifier: | (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol |
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| YI4 | Name: | (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol | Formula: | C31 H50 O4 | SMILES: | OC3C(=CCO)C(O)CC(=CC=C1/C(C/C=C)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)C3 | InChi: | InChI=1S/C31H50O4/c1-6-8-23-14-17-31(5)26(21(2)9-7-16-30(3,4)35)12-13-27(31)24(23)11-10-22-19-28(33)25(15-18-32)29(34)20-22/h6,10-11,15,21,23,26-29,32-35H,1,7-9,12-14,16-20H2,2-5H3/b22-10-,24-11+,25-15+/t21-,23-,26-,27+,28-,29-,31-/m1/s1 | Definition date: | 2012-06-06 | Last modified: | 2013-05-17 | Release date: | 2013-05-22 | Identifier: | (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol |
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