| K56 | Name: | 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one | Formula: | C24 H27 N5 O3 | SMILES: | COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC | InChi: | InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30) | Definition date: | 2015-11-19 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one |
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| L19 | Name: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid | Formula: | C26 H24 N2 O3 | SMILES: | O=C(O)CCn1c5c(c(c1c2ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5 | InChi: | InChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30) | Definition date: | 2015-08-12 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid |
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| KOH | Name: | 3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid | Formula: | C12 H11 Cl N2 O3 | SMILES: | OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2 | InChi: | InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17) | Definition date: | 2016-06-09 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid |
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| L96 | Name: | 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid | Formula: | C28 H31 N3 O3 | SMILES: | O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5 | InChi: | InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33) | Definition date: | 2015-08-12 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid |
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| 4V1 | Name: | 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one | Formula: | C18 H19 N3 O2 S | SMILES: | N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C | InChi: | InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23) | Definition date: | 2015-06-04 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one |
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| 4XN | Name: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one | Formula: | C28 H29 N5 O2 | SMILES: | c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7 | InChi: | InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1 | Definition date: | 2015-06-17 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one |
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| 57P | Name: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid | Formula: | C26 H23 N O2 | SMILES: | c25c(n(CCC(=O)O)c(c1ccccc1)c2c3ccccc3)ccc(C4CC4)c5 | InChi: | InChI=1S/C26H23NO2/c28-24(29)15-16-27-23-14-13-21(18-11-12-18)17-22(23)25(19-7-3-1-4-8-19)26(27)20-9-5-2-6-10-20/h1-10,13-14,17-18H,11-12,15-16H2,(H,28,29) | Definition date: | 2015-08-12 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid |
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| 57Q | Name: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid | Formula: | C17 H15 N O2 | SMILES: | O=C(CCn1c(cc2c1cccc2)c3ccccc3)O | InChi: | InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20) | Definition date: | 2015-08-12 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-(2-phenyl-1H-indol-1-yl)propanoic acid |
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| 5GD | Name: | 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one | Formula: | C24 H29 N3 O4 | SMILES: | c21cc(OC)cc(c1C(NC(=N2)c4cc(C)c(OCCN3CCCC3)c(C)c4)=O)OC | InChi: | InChI=1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28) | Definition date: | 2015-09-23 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one |
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| 67D | Name: | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine | Formula: | C23 H23 N7 O7 S | SMILES: | S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4c(c3n(ccn3)cn4)nc5)C(C6O)O)=O | InChi: | InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1 | Definition date: | 2016-02-10 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine |
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| 67O | Name: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | Formula: | C30 H30 F N5 O4 | SMILES: | C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O | InChi: | InChI=1S/C30H30FN5O4/c1-16-10-19-4-6-23(16)17(2)15-40-30(39)35-22-12-20(27(37)25(31)13-22)14-36(3)29(38)26(19)34-21-5-7-24-18(11-21)8-9-33-28(24)32/h4-13,17,26,34,37H,14-15H2,1-3H3,(H2,32,33)(H,35,39)/t17-,26+/m0/s1 | Definition date: | 2016-02-12 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
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| 6B3 | Name: | 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid | Formula: | C27 H18 N2 O4 | SMILES: | c21ccccc1C(Nc3c2ccc(c3)NC(c4ccccc4c5c(cccc5)C(O)=O)=O)=O | InChi: | InChI=1S/C27H18N2O4/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16/h1-15H,(H,28,30)(H,29,31)(H,32,33) | Definition date: | 2016-03-01 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid |
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| 6CD | Name: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one | Formula: | C20 H23 N5 O2 | SMILES: | CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4 | InChi: | InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1 | Definition date: | 2016-03-10 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one |
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| 6KT | Name: | 2-amino-1,3-benzothiazole-6-carboxamide | Formula: | C8 H7 N3 O S | SMILES: | c2c1c(nc(N)s1)ccc2C(=O)N | InChi: | InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11) | Definition date: | 2016-04-25 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 2-amino-1,3-benzothiazole-6-carboxamide |
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| 6NR | Name: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid | Formula: | C16 H20 N6 O5 S | SMILES: | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3c(N)ncnc23)C(O)=O | InChi: | InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1 | Definition date: | 2016-05-11 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
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| 6Q7 | Name: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid | Formula: | C27 H26 N2 O4 S | SMILES: | c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O | InChi: | InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31) | Definition date: | 2016-05-20 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid |
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| 5WJ | Name: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | Formula: | C23 H26 N4 O5 S | SMILES: | COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4 | InChi: | InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29) | Definition date: | 2015-12-15 | Last modified: | 2016-06-17 | Release date: | 2016-06-22 | Identifier: | ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide |
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| VQ7 | Name: | 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one | Formula: | C23 H19 Cl F5 N3 O5 S | SMILES: | CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4 | InChi: | InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3 | Definition date: | 2016-02-25 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one |
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| 55W | Name: | 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid | Formula: | C26 H26 N7 O4 P | SMILES: | c1c(ccc(c1)n3cc(C(=O)O)c(NP(OC)(=O)c2ccc(C)cc2C)n3)c5cc4n(c(N)cc(C)n4)n5 | InChi: | InChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)/t38-/m1/s1 | Definition date: | 2015-07-31 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid |
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| 5EG | Name: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide | Formula: | C17 H15 Cl2 N7 O3 | SMILES: | C(=O)(Cn1nnnc1COc2ccccc2Cl)NNC(=O)Nc3ccc(cc3)Cl | InChi: | InChI=1S/C17H15Cl2N7O3/c18-11-5-7-12(8-6-11)20-17(28)23-22-16(27)9-26-15(21-24-25-26)10-29-14-4-2-1-3-13(14)19/h1-8H,9-10H2,(H,22,27)(H2,20,23,28) | Definition date: | 2015-09-16 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide |
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| 5EK | Name: | N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide | Formula: | C24 H18 Cl2 N8 O2 | SMILES: | C(=O)(Cn2nnnc2c1ccccc1Cl)NNC(=O)Nc3cc4c(cc3)ccn4c5ccccc5Cl | InChi: | InChI=1S/C24H18Cl2N8O2/c25-18-6-2-1-5-17(18)23-29-31-32-34(23)14-22(35)28-30-24(36)27-16-10-9-15-11-12-33(21(15)13-16)20-8-4-3-7-19(20)26/h1-13H,14H2,(H,28,35)(H2,27,30,36) | Definition date: | 2015-09-16 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide |
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| 5EV | Name: | N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine | Formula: | C26 H23 N5 O | SMILES: | c25c(cc(Nc1nc(ccn1)NC)cc2)n(c3c(cccc3)Oc4ccccc4)c(c5)C | InChi: | InChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30) | Definition date: | 2015-09-17 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine |
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| 5EW | Name: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one | Formula: | C26 H24 Cl N7 O | SMILES: | c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl | InChi: | InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32) | Definition date: | 2015-09-17 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one |
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| 5F4 | Name: | 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide | Formula: | C13 H10 Cl2 N2 O2 | SMILES: | c1(cc(C(NC)=O)nc1)C(=O)c2c(cccc2Cl)Cl | InChi: | InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19) | Definition date: | 2015-09-18 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide |
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| 5F6 | Name: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone | Formula: | C16 H9 Cl2 N O | SMILES: | c1(cccc(c1C(c2ccc3c(c2)cccn3)=O)Cl)Cl | InChi: | InChI=1S/C16H9Cl2NO/c17-12-4-1-5-13(18)15(12)16(20)11-6-7-14-10(9-11)3-2-8-19-14/h1-9H | Definition date: | 2015-09-18 | Last modified: | 2016-06-10 | Release date: | 2016-06-15 | Identifier: | (2,6-dichlorophenyl)(quinolin-6-yl)methanone |
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