 | | 5K8 | | Name: | dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate | | Formula: | C24 H26 O6 | | SMILES: | Oc1ccc(cc1)C(=C2/CC(CCC2)C(C(=O)OC)C(OC)=O)c3ccc(cc3)O | | InChi: | InChI=1S/C24H26O6/c1-29-23(27)22(24(28)30-2)18-5-3-4-17(14-18)21(15-6-10-19(25)11-7-15)16-8-12-20(26)13-9-16/h6-13,18,22,25-26H,3-5,14H2,1-2H3/t18-/m0/s1 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate |
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 | | 5KA | | Name: | 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol | | Formula: | C25 H31 F O3 | | SMILES: | Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3CCC(CCOCCCCF)CC3 | | InChi: | InChI=1S/C25H31FO3/c26-16-1-2-17-29-18-15-19-3-5-20(6-4-19)25(21-7-11-23(27)12-8-21)22-9-13-24(28)14-10-22/h7-14,19,27-28H,1-6,15-18H2 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-({4-[2-(4-fluorobutoxy)ethyl]cyclohexylidene}methanediyl)diphenol |
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 | | 5KB | | Name: | 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol | | Formula: | C25 H24 O2 | | SMILES: | Oc1ccc(cc1)/C(c2ccc(O)cc2)=C3/CC(CCC3)c4ccccc4 | | InChi: | InChI=1S/C25H24O2/c26-23-13-9-19(10-14-23)25(20-11-15-24(27)16-12-20)22-8-4-7-21(17-22)18-5-2-1-3-6-18/h1-3,5-6,9-16,21,26-27H,4,7-8,17H2/t21-/m1/s1 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-{[(3R)-3-phenylcyclohexylidene]methanediyl}diphenol |
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 | | 5KD | | Name: | 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol | | Formula: | C26 H26 O3 | | SMILES: | Oc1ccc(cc1)C(=C2/CC(CCC2)c3ccc(OC)cc3)c4ccc(cc4)O | | InChi: | InChI=1S/C26H26O3/c1-29-25-15-9-18(10-16-25)21-3-2-4-22(17-21)26(19-5-11-23(27)12-6-19)20-7-13-24(28)14-8-20/h5-16,21,27-28H,2-4,17H2,1H3/t21-/m0/s1 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-{[(3S)-3-(4-methoxyphenyl)cyclohexylidene]methanediyl}diphenol |
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 | | 5KE | | Name: | 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol | | Formula: | C25 H24 O3 | | SMILES: | Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCCC(c3ccc(cc3)O)C4 | | InChi: | InChI=1S/C25H24O3/c26-22-10-4-17(5-11-22)20-2-1-3-21(16-20)25(18-6-12-23(27)13-7-18)19-8-14-24(28)15-9-19/h4-15,20,26-28H,1-3,16H2/t20-/m0/s1 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol |
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 | | 5KF | | Name: | 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | | Formula: | C21 H24 O3 | | SMILES: | Oc1ccc(cc1)C(=C2CCCC(C2)CCO)c3ccc(cc3)O | | InChi: | InChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol |
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 | | 5KG | | Name: | 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol | | Formula: | C21 H24 O3 | | SMILES: | c1c(ccc(c1)O)/C(c2ccc(cc2)O)=C3CCC(CC3)CCO | | InChi: | InChI=1S/C21H24O3/c22-14-13-15-1-3-16(4-2-15)21(17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h5-12,15,22-24H,1-4,13-14H2 | | Definition date: | 2015-10-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4,4'-{[4-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol |
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 | | 5KP | | Name: | N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide | | Formula: | C24 H24 Cl N5 O2 | | SMILES: | Cc1c(cccc1NC(=O)CCCN2C(=O)c3c(C(=N2)C)c(C)n(n3)c4ccccc4)Cl | | InChi: | InChI=1S/C24H24ClN5O2/c1-15-19(25)11-7-12-20(15)26-21(31)13-8-14-29-24(32)23-22(16(2)27-29)17(3)30(28-23)18-9-5-4-6-10-18/h4-7,9-12H,8,13-14H2,1-3H3,(H,26,31) | | Definition date: | 2015-10-13 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide |
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 | | 5LB | | Name: | (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid | | Formula: | C7 H13 N5 O2 | | SMILES: | NCCn1cc(C[CH](N)C(O)=O)nn1 | | InChi: | InChI=1S/C7H13N5O2/c8-1-2-12-4-5(10-11-12)3-6(9)7(13)14/h4,6H,1-3,8-9H2,(H,13,14)/t6-/m0/s1 | | Definition date: | 2015-10-20 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid |
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 | | 18X | | Name: | methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate | | Formula: | C19 H13 F N2 O3 S | | SMILES: | C(C(OC)=O)(C#N)=C1SCC(N1c2ccc(cc2F)c3ccccc3)=O | | InChi: | InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14- | | Definition date: | 2015-05-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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 | | 3LH | | Name: | N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | | Formula: | C25 H21 N5 O2 | | SMILES: | O=C(Nc1c(ccc(c1)N3c2c5c(ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC | | InChi: | InChI=1S/C25H21N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h4-14H,3H2,1-2H3,(H,27,28)(H,29,31) | | Definition date: | 2014-09-12 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide |
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 | | 3O6 | | Name: | 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea | | Formula: | C18 H13 F5 N4 O | | SMILES: | FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C | | InChi: | InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28) | | Definition date: | 2014-09-29 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea |
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 | | 4WE | | Name: | 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide | | Formula: | C25 H32 F N7 O | | SMILES: | CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F | | InChi: | InChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31) | | Definition date: | 2015-06-11 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide |
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 | | 4WG | | Name: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | | Formula: | C26 H30 N6 O3 | | SMILES: | C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C | | InChi: | InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29) | | Definition date: | 2015-06-11 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
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 | | 6FB | | Name: | pyrido[3,4-g]quinazolin-2-amine | | Formula: | C11 H8 N4 | | SMILES: | c2c1cnc(N)nc1cc3c2cncc3 | | InChi: | InChI=1S/C11H8N4/c12-11-14-6-9-3-8-5-13-2-1-7(8)4-10(9)15-11/h1-6H,(H2,12,14,15) | | Definition date: | 2016-03-30 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | pyrido[3,4-g]quinazolin-2-amine |
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 | | 6FD | | Name: | pyrido[3,4-g]quinazoline-2,10-diamine | | Formula: | C11 H9 N5 | | SMILES: | c2c1cnc(N)nc1c(c3c2cncc3)N | | InChi: | InChI=1S/C11H9N5/c12-9-8-1-2-14-4-6(8)3-7-5-15-11(13)16-10(7)9/h1-5H,12H2,(H2,13,15,16) | | Definition date: | 2016-03-30 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | pyrido[3,4-g]quinazoline-2,10-diamine |
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 | | 6FQ | | Name: | 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile | | Formula: | C19 H10 N8 O2 | | SMILES: | N2C(N=C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)ccc5)=O | | InChi: | InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26) | | Definition date: | 2016-03-31 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile |
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 | | 6FS | | Name: | N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine | | Formula: | C21 H25 N O8 S | | SMILES: | c1c(cc(c(c1OC)C=CS(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC | | InChi: | InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+ | | Definition date: | 2016-03-31 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine |
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 | | 6FV | | Name: | 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile | | Formula: | C18 H10 N4 O3 | | SMILES: | N3C(C2=Cc4c(N(c1ccc(cc1)O)C2=NC3=O)cc(cc4)C#N)=O | | InChi: | InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25) | | Definition date: | 2016-04-01 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile |
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 | | 6GQ | | Name: | N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide | | Formula: | C19 H24 N4 O3 S | | SMILES: | O=C(CN(C)S(=O)(=O)c1ccc(C)cc1)N2CCN(CC2)c3ncccc3 | | InChi: | InChI=1S/C19H24N4O3S/c1-16-6-8-17(9-7-16)27(25,26)21(2)15-19(24)23-13-11-22(12-14-23)18-5-3-4-10-20-18/h3-10H,11-15H2,1-2H3 | | Definition date: | 2016-04-06 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide |
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 | | 6H1 | | Name: | 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol | | Formula: | C15 H11 F3 O3 | | SMILES: | c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O | | InChi: | InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2 | | Definition date: | 2016-04-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol |
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 | | 6H2 | | Name: | 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol | | Formula: | C13 H10 N2 O2 | | SMILES: | c3(c1cn2c(n1)cccc2)cc(c(cc3)O)O | | InChi: | InChI=1S/C13H10N2O2/c16-11-5-4-9(7-12(11)17)10-8-15-6-2-1-3-13(15)14-10/h1-8,16-17H | | Definition date: | 2016-04-08 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol |
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 | | 6L0 | | Name: | (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone | | Formula: | C27 H46 N6 O9 | | SMILES: | C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)NCCCCCN(C1=O)O)=O)O)=O)O)=O | | InChi: | InChI=1S/C27H46N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1,7,40-42H,2-6,8-21H2,(H,28,34)(H,29,35)(H,30,36)/b7-1+ | | Definition date: | 2016-04-25 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone |
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 | | CZ4 | | Name: | 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine | | Formula: | C27 H38 Cl N7 O3 S | | SMILES: | c3(Nc2ncc(Cl)c(Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3OC(C)C)C4CCN(C)CC4)C | | InChi: | InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32) | | Definition date: | 2016-03-10 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine |
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 | | EL2 | | Name: | 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide | | Formula: | C25 H24 Br N5 O2 S | | SMILES: | CNC(c4ccc3n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5ccccn5)=O | | InChi: | InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1 | | Definition date: | 2016-01-18 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide |
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