 | | 0DF | | Name: | 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one | | Formula: | C13 H11 N3 O | | SMILES: | O=C2Nc1ncc(cc1N2C)c3ccccc3 | | InChi: | InChI=1S/C13H11N3O/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17/h2-8H,1H3,(H,14,15,17) | | Definition date: | 2011-12-14 | | Last modified: | 2012-01-27 | | Identifier: | 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one |
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 | | 0DJ | | Name: | 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide | | Formula: | C14 H12 N4 O2 | | SMILES: | O=C(N)c3cccc(c1cc2c(nc1)NC(=O)N2C)c3 | | InChi: | InChI=1S/C14H12N4O2/c1-18-11-6-10(7-16-13(11)17-14(18)20)8-3-2-4-9(5-8)12(15)19/h2-7H,1H3,(H2,15,19)(H,16,17,20) | | Definition date: | 2011-12-14 | | Last modified: | 2012-01-27 | | Identifier: | 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide |
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 | | 0DN | | Name: | 5'-deoxy-5'-fluorothymidine | | Formula: | C10 H13 F N2 O4 | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CF | | InChi: | InChI=1S/C10H13FN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1 | | Definition date: | 2011-12-14 | | Last modified: | 2012-01-27 | | Identifier: | 5'-deoxy-5'-fluorothymidine |
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 | | 0F0 | | Name: | 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide | | Formula: | C28 H29 N7 O2 | | SMILES: | O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C | | InChi: | InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34) | | Definition date: | 2011-12-28 | | Last modified: | 2012-01-27 | | Identifier: | 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
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 | | LU1 | | Name: | 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide | | Formula: | C26 H24 F N5 O5 | | SMILES: | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5 | | InChi: | InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1 | | Definition date: | 2011-04-21 | | Last modified: | 2012-01-27 | | Identifier: | 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide |
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 | | 3TG | | Name: | 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one | | Formula: | C19 H18 N2 O | | SMILES: | O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3 | | InChi: | InChI=1S/C19H18N2O/c22-18(14-21-12-11-20-15-21)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2 | | Definition date: | 2011-08-26 | | Last modified: | 2012-01-27 | | Identifier: | 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one |
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 | | 21L | | Name: | methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate | | Formula: | C32 H29 N O9 | | SMILES: | O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C | | InChi: | InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1 | | Definition date: | 2012-01-17 | | Last modified: | 2012-01-27 | | Identifier: | methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate |
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 | | 24L | | Name: | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid | | Formula: | C32 H29 N O9 | | SMILES: | O=C(O)CCCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C | | InChi: | InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1 | | Definition date: | 2012-01-17 | | Last modified: | 2012-01-27 | | Identifier: | 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid |
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 | | CQQ | | Name: | 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide | | Formula: | C28 H29 N7 O2 | | SMILES: | O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c3cccnc3)ccc4)CCCN(C)C | | InChi: | InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34) | | Definition date: | 2011-12-28 | | Last modified: | 2012-01-27 | | Identifier: | 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide |
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 | | HI3 | | Name: | N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide | | Formula: | C25 H20 F3 N3 O4 S | | SMILES: | O=S(=O)(NC(=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4=CC=CNC4=O)C5CC5 | | InChi: | InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33) | | Definition date: | 2011-10-03 | | Last modified: | 2012-01-27 | | Identifier: | N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide |
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 | | NIN | | Name: | DINITROPHENYLENE | | Formula: | C6 H4 N2 O4 | | SMILES: | O=[N+]([O-])c1cccc([N+]([O-])=O)c1 | | InChi: | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H | | Definition date: | 2001-01-26 | | Last modified: | 2012-01-25 | | Identifier: | 1,3-dinitrobenzene |
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 | | TOE | | Name: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL | | Formula: | C7 H16 O4 | | SMILES: | OCCOCCOCCOC | | InChi: | InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2012-01-25 | | Identifier: | 2-[2-(2-methoxyethoxy)ethoxy]ethanol |
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 | | TAT | | Name: | ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE | | Formula: | C10 H16 N5 O12 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30-/m1/s1 | | Definition date: | 2004-11-06 | | Last modified: | 2012-01-25 | | Identifier: | 5'-O-[(R)-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]adenosine |
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 | | ILT | | Name: | MONOIMIDAZOLE LEXITROPSIN | | Formula: | C17 H25 N11 O3 | | SMILES: | O=C(c1nc(NC(=O)CNC(=[N@H])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C | | InChi: | InChI=1S/C17H25N11O3/c1-27-7-9(5-10(27)15(30)22-4-3-11(18)19)24-16(31)14-26-12(8-28(14)2)25-13(29)6-23-17(20)21/h5,7-8H,3-4,6H2,1-2H3,(H3,18,19)(H,22,30)(H,24,31)(H,25,29)(H4,20,21,23) | | Definition date: | 1999-07-08 | | Last modified: | 2012-01-25 | | Identifier: | N-(5-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-imidazole-2-carboxamide |
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 | | 0BY | | Name: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid | | Formula: | C17 H13 Cl N4 O2 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Cl | | InChi: | InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-23 | | Identifier: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid |
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 | | TOK | | Name: | (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol | | Formula: | C26 H32 N2 O | | SMILES: | n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C | | InChi: | InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-01-20 | | Identifier: | (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol |
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 | | NXZ | | Name: | 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin-3-yl]piperidin-2-one | | Formula: | C19 H23 N5 O | | SMILES: | O=C4N(C3CN(c2ncnc(c1ccccc1)c2)CC3N)CCCC4 | | InChi: | InChI=1S/C19H23N5O/c20-15-11-23(12-17(15)24-9-5-4-8-19(24)25)18-10-16(21-13-22-18)14-6-2-1-3-7-14/h1-3,6-7,10,13,15,17H,4-5,8-9,11-12,20H2/t15-,17-/m0/s1 | | Definition date: | 2011-01-17 | | Last modified: | 2012-01-20 | | Identifier: | 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin-3-yl]piperidin-2-one |
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 | | 09H | | Name: | 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide | | Formula: | C22 H22 N4 O2 S | | SMILES: | O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4 | | InChi: | InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27) | | Definition date: | 2011-11-01 | | Last modified: | 2012-01-20 | | Identifier: | 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide |
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 | | 0BX | | Name: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid | | Formula: | C17 H14 N4 O2 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3 | | InChi: | InChI=1S/C17H14N4O2/c22-16(23)12-6-8-14(9-7-12)20-17-18-11-10-15(21-17)19-13-4-2-1-3-5-13/h1-11H,(H,22,23)(H2,18,19,20,21) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid |
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 | | 0BZ | | Name: | 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid | | Formula: | C17 H13 F N4 O2 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3F | | InChi: | InChI=1S/C17H13FN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid |
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 | | 0C0 | | Name: | 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid | | Formula: | C23 H18 N4 O2 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4ccccc4c3ccccc3 | | InChi: | InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid |
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 | | 0C1 | | Name: | 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide | | Formula: | C24 H19 F2 N3 O5 S | | SMILES: | O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C | | InChi: | InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide |
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 | | 0C2 | | Name: | (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide | | Formula: | C25 H21 F2 N3 O5 S | | SMILES: | O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C | | InChi: | InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1 | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide |
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 | | 0C3 | | Name: | 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid | | Formula: | C18 H13 F3 N4 O2 | | SMILES: | FC(F)(F)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3 | | InChi: | InChI=1S/C18H13F3N4O2/c19-18(20,21)13-3-1-2-4-14(13)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid |
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 | | 0C4 | | Name: | 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid | | Formula: | C17 H13 Br N4 O2 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Br | | InChi: | InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22) | | Definition date: | 2011-11-29 | | Last modified: | 2012-01-20 | | Identifier: | 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid |
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