 | | 3GK | | Name: | N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide | | Formula: | C16 H10 F3 N7 O | | SMILES: | FC(F)(F)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26) | | Definition date: | 2014-08-15 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide |
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 | | 41D | | Name: | 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate | | Formula: | C10 H15 N O4 S | | SMILES: | [O-]S(=O)(=O)CCC[n+]1ccccc1CCO | | InChi: | InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2 | | Definition date: | 2015-01-09 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate |
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 | | 48R | | Name: | (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide | | Formula: | C18 H18 N2 O4 S | | SMILES: | O=S(=O)(NC(=O)C(C)CON=C3/c1ccccc1c2c3cccc2)C | | InChi: | InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1 | | Definition date: | 2014-06-12 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide |
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 | | 4A7 | | Name: | 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide | | Formula: | C18 H20 N2 O5 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1OC)Nc2ccc3c(c2)CCC(=O)N3C | | InChi: | InChI=1S/C18H20N2O5S/c1-20-15-7-5-13(10-12(15)4-9-18(20)21)19-26(22,23)17-8-6-14(24-2)11-16(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3 | | Definition date: | 2015-02-19 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide |
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 | | 4A8 | | Name: | N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide | | Formula: | C16 H17 N3 O4 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(C(=O)N3C)C | | InChi: | InChI=1S/C16H17N3O4S/c1-18-14-9-4-11(10-15(14)19(2)16(18)20)17-24(21,22)13-7-5-12(23-3)6-8-13/h4-10,17H,1-3H3 | | Definition date: | 2015-02-19 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide |
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 | | 4AE | | Name: | N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide | | Formula: | C22 H21 N3 O5 S | | SMILES: | O=S(=O)(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(=O)N4C)C | | InChi: | InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3 | | Definition date: | 2015-02-19 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide |
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 | | 4BJ | | Name: | N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide | | Formula: | C30 H29 N3 O7 S | | SMILES: | O=S(=O)(c1cc(OC)c(OC)cc1)Nc4cc5c(cc4Oc3cccc(OCc2ccccc2)c3)N(C(=O)N5C)C | | InChi: | InChI=1S/C30H29N3O7S/c1-32-25-17-24(31-41(35,36)23-13-14-27(37-3)29(16-23)38-4)28(18-26(25)33(2)30(32)34)40-22-12-8-11-21(15-22)39-19-20-9-6-5-7-10-20/h5-18,31H,19H2,1-4H3 | | Definition date: | 2015-02-25 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide |
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 | | 4BK | | Name: | N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide | | Formula: | C24 H29 N5 O5 S | | SMILES: | O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc(OCC(C)C)c2)N(C(=O)N4C)C | | InChi: | InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3 | | Definition date: | 2015-02-25 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide |
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 | | 4BV | | Name: | N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide | | Formula: | C24 H27 N5 O6 S | | SMILES: | O=S(=O)(c1ncn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)N(C(=O)N5C)C | | InChi: | InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3/t16-/m0/s1 | | Definition date: | 2015-02-25 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide |
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 | | 4C1 | | Name: | N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide | | Formula: | C32 H42 N4 O8 S | | SMILES: | O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C | | InChi: | InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3 | | Definition date: | 2015-02-25 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide |
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 | | 4CN | | Name: | 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one | | Formula: | C13 H12 N2 O S | | SMILES: | Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O | | InChi: | InChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3 | | Definition date: | 2015-02-27 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one |
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 | | 4VU | | Name: | (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane | | Formula: | C12 H16 N2 | | SMILES: | c1cncc(c1)C2N3CCC(C2)CC3 | | InChi: | InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/t12-/m1/s1 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | (2R)-2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane |
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 | | 8TH | | Name: | chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium | | Formula: | C30 H35 Cl Ir N3 O4 S2 | | SMILES: | O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N)(=O)=O)cc9 | | InChi: | InChI=1S/C18H16N3O4S2.C12H19.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18 | | Definition date: | 2015-06-11 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium |
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 | | H49 | | Name: | (S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide | | Formula: | C17 H22 N4 S | | SMILES: | N=C(Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3 | | InChi: | InChI=1S/C17H22N4S/c18-17(16-7-3-9-22-16)21-14-5-1-4-13(10-14)11-19-12-15-6-2-8-20-15/h1,3-5,7,9-10,15,19-20H,2,6,8,11-12H2,(H2,18,21)/t15-/m0/s1 | | Definition date: | 2015-03-22 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N-[3-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenyl]thiophene-2-carboximidamide |
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 | | H6D | | Name: | 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile | | Formula: | C14 H9 F3 N2 O3 S | | SMILES: | N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C | | InChi: | InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1 | | Definition date: | 2014-05-30 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile |
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 | | ES8 | | Name: | [(9H-fluoren-9-ylideneamino)oxy]acetic acid | | Formula: | C15 H11 N O3 | | SMILES: | O=C(O)CON=C3/c1ccccc1c2c3cccc2 | | InChi: | InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18) | | Definition date: | 2014-06-12 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | [(9H-fluoren-9-ylideneamino)oxy]acetic acid |
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 | | 4OQ | | Name: | 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine | | Formula: | C20 H22 Cl F N4 | | SMILES: | C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N4CCN(C)CC4)F | | InChi: | InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3 | | Definition date: | 2015-04-29 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine |
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 | | 4OR | | Name: | (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide | | Formula: | C24 H29 Cl F N5 O | | SMILES: | C(C)N3c1ccc(cc1N=C(c2c3ccc(c2)Cl)NC4CN(CC4)C(=O)NC(C)(C)C)F | | InChi: | InChI=1S/C24H29ClFN5O/c1-5-31-20-8-6-15(25)12-18(20)22(28-19-13-16(26)7-9-21(19)31)27-17-10-11-30(14-17)23(32)29-24(2,3)4/h6-9,12-13,17H,5,10-11,14H2,1-4H3,(H,27,28)(H,29,32)/t17-/m0/s1 | | Definition date: | 2015-04-29 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | (3S)-N-tert-butyl-3-[(2-chloro-5-ethyl-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-yl)amino]pyrrolidine-1-carboxamide |
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 | | 35N | | Name: | Copper(II) tetrapyrrole | | Formula: | C16 H16 Cu N4 | | SMILES: | c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4 | | InChi: | InChI=1S/4C4H4N.Cu/c4*1-2-4-5-3-1 | | Definition date: | 2014-06-19 | | Last modified: | 2015-06-15 | | Release date: | 2015-06-10 | | Identifier: | tetra(pyrrol-1-yl)copper |
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 | | 5M1 | | Name: | 5-methyl-1H-pyrrole-2-carboxylic acid | | Formula: | C6 H7 N O2 | | SMILES: | C(c1ccc(C)n1)(=O)O | | InChi: | InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9) | | Definition date: | 2015-03-04 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | 5-methyl-1H-pyrrole-2-carboxylic acid |
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 | | XJO | | Name: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate | | Formula: | C27 H39 N O5 | | SMILES: | O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC | | InChi: | InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1 | | Definition date: | 2014-05-22 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate |
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 | | S2I | | Name: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol | | Formula: | C22 H25 N5 O | | SMILES: | OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3 | | InChi: | InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26) | | Definition date: | 2015-05-01 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol |
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 | | TSJ | | Name: | 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid | | Formula: | C20 H16 F3 N3 O3 | | SMILES: | FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(cc(cc3)C(=O)O)C | | InChi: | InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27) | | Definition date: | 2015-05-28 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | 3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid |
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 | | TTJ | | Name: | (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide | | Formula: | C16 H19 N3 O3 | | SMILES: | C1OCCOC1C(=O)Nc2cc(nn2)c3cc(C)cc(c3)C | | InChi: | InChI=1S/C16H19N3O3/c1-10-5-11(2)7-12(6-10)13-8-15(19-18-13)17-16(20)14-9-21-3-4-22-14/h5-8,14H,3-4,9H2,1-2H3,(H2,17,18,19,20)/t14-/m1/s1 | | Definition date: | 2015-05-28 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide |
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 | | WCP | | Name: | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one | | Formula: | C26 H26 F N5 O5 | | SMILES: | O=C5C=Cc7ncc(c6C(O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4)CN5c67)F | | InChi: | InChI=1S/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24-,25-,26-/m0/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one |
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