| 69T | Name: | 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol | Formula: | C15 H13 N3 O2 | SMILES: | c1(ccc(cc1)O)Nc2cc(nn2)c3ccc(cc3)O | InChi: | InChI=1S/C15H13N3O2/c19-12-5-1-10(2-6-12)14-9-15(18-17-14)16-11-3-7-13(20)8-4-11/h1-9,19-20H,(H2,16,17,18) | Definition date: | 2016-02-22 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol |
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| 69U | Name: | 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol | Formula: | C22 H19 N3 O3 | SMILES: | C(Nc1nnc(c1c2ccc(cc2)O)c3ccc(cc3)O)c4ccc(cc4)O | InChi: | InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25) | Definition date: | 2016-02-22 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol |
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| 69W | Name: | 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine | Formula: | C15 H14 N4 | SMILES: | Nc1cccc(c1)c2cc(ccc2)c3c(N)nnc3 | InChi: | InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19) | Definition date: | 2016-02-23 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine |
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| 6CB | Name: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide | Formula: | C23 H19 F N6 O | SMILES: | c4(cc(c3c(NC(=O)c1c(ccc(n1)c2ccccc2F)N)cncc3)cc(N)n4)C | InChi: | InChI=1S/C23H19FN6O/c1-13-10-14(11-21(26)28-13)15-8-9-27-12-20(15)30-23(31)22-18(25)6-7-19(29-22)16-4-2-3-5-17(16)24/h2-12H,25H2,1H3,(H2,26,28)(H,30,31) | Definition date: | 2016-03-09 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide |
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| 96B | Name: | (2R)-2-phenylpyrrolidine | Formula: | C10 H13 N | SMILES: | N1C(CCC1)c2ccccc2 | InChi: | InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1 | Definition date: | 2015-03-04 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (2R)-2-phenylpyrrolidine |
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| 98B | Name: | (1S)-1-phenylethanamine | Formula: | C8 H11 N | SMILES: | NC(C)c1ccccc1 | InChi: | InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1 | Definition date: | 2015-03-04 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (1S)-1-phenylethanamine |
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| 5X8 | Name: | S-adenosyl-L-cysteine | Formula: | C13 H18 N6 O5 S | SMILES: | N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O | InChi: | InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 | Definition date: | 2015-12-17 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid |
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| 5XB | Name: | (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid | Formula: | C5 H7 N O4 S | SMILES: | OC(=O)[CH]1CS[CH](N1)C(O)=O | InChi: | InChI=1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m0/s1 | Definition date: | 2015-12-18 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid |
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| 5ZZ | Name: | (2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid | Formula: | C8 H13 N O4 S | SMILES: | CC1(C)S[C](C)(N[CH]1C(O)=O)C(O)=O | InChi: | InChI=1S/C8H13NO4S/c1-7(2)4(5(10)11)9-8(3,14-7)6(12)13/h4,9H,1-3H3,(H,10,11)(H,12,13)/t4-,8-/m1/s1 | Definition date: | 2016-01-06 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (2~{R},4~{R})-2,5,5-trimethyl-1,3-thiazolidine-2,4-dicarboxylic acid |
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| 61V | Name: | N-(1-benzylpiperidin-4-yl)-4-iodobenzamide | Formula: | C19 H21 I N2 O | SMILES: | C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O | InChi: | InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23) | Definition date: | 2016-01-14 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | N-(1-benzylpiperidin-4-yl)-4-iodobenzamide |
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| 62Q | Name: | {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone | Formula: | C35 H38 F6 N4 O5 | SMILES: | FC(F)(F)c5ccc(OC1(CCCN(C1CCC)C(=O)c2c(ccnc2)C(F)(F)F)C(N4CCN(c3c(cccc3)OCCO)CC4)=O)cc5 | InChi: | InChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/s1 | Definition date: | 2016-01-18 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone |
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| 62R | Name: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid | Formula: | C35 H38 F6 N4 O6 S | SMILES: | c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O | InChi: | InChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1 | Definition date: | 2016-01-18 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid |
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| 62T | Name: | {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone | Formula: | C33 H36 F6 N4 O5 S | SMILES: | C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O | InChi: | InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1 | Definition date: | 2016-01-18 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone |
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| 63M | Name: | N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide | Formula: | C15 H19 N7 O3 S | SMILES: | CC(C)(C)NC(=O)c1cnn2c1nc(cc2)NS(=O)(c3ccnn3C)=O | InChi: | InChI=1S/C15H19N7O3S/c1-15(2,3)19-14(23)10-9-17-22-8-6-11(18-13(10)22)20-26(24,25)12-5-7-16-21(12)4/h5-9H,1-4H3,(H,18,20)(H,19,23) | Definition date: | 2016-01-20 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| 63N | Name: | N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine | Formula: | C19 H20 N8 O2 S | SMILES: | c3(Nc2cc1c(ncn1C(C)C)cn2)ccnc(n3)c4cn(nc4)S(C5CC5)(=O)=O | InChi: | InChI=1S/C19H20N8O2S/c1-12(2)26-11-22-15-9-21-18(7-16(15)26)24-17-5-6-20-19(25-17)13-8-23-27(10-13)30(28,29)14-3-4-14/h5-12,14H,3-4H2,1-2H3,(H,20,21,24,25) | Definition date: | 2016-01-20 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine |
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| 649 | Name: | 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine | Formula: | C27 H38 N6 O8 S | SMILES: | C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O | InChi: | InChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1 | Definition date: | 2016-01-24 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine |
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| 668 | Name: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide | Formula: | C25 H35 Cl F3 N3 O3 | SMILES: | FC(C(C(N3CCC(C1CCN(CC1)c2cc(Cl)c(C(N(C)C)=O)cc2)CC3)=O)(C(C)C)O)(F)F | InChi: | InChI=1S/C25H35ClF3N3O3/c1-16(2)24(35,25(27,28)29)23(34)32-13-9-18(10-14-32)17-7-11-31(12-8-17)19-5-6-20(21(26)15-19)22(33)30(3)4/h5-6,15-18,35H,7-14H2,1-4H3/t24-/m1/s1 | Definition date: | 2016-01-14 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide |
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| 66A | Name: | 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Formula: | C27 H29 N5 O | SMILES: | c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6 | InChi: | InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+ | Definition date: | 2016-02-03 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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| 5MK | Name: | 2-azanyl-5-chloranyl-benzamide | Formula: | C7 H7 Cl N2 O | SMILES: | NC(=O)c1cc(Cl)ccc1N | InChi: | InChI=1S/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11) | Definition date: | 2015-10-22 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 2-azanyl-5-chloranyl-benzamide |
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| 5QE | Name: | ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide | Formula: | C27 H34 N4 O3 S | SMILES: | C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24 | InChi: | InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+ | Definition date: | 2015-11-10 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide |
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| 5QF | Name: | 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile | Formula: | C28 H38 N4 O4 S | SMILES: | COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24 | InChi: | InChI=1S/C28H38N4O4S/c1-28(2)17-21-22(18-29)27(37-15-8-20-6-7-24(34-4)25(16-20)35-5)30-26(23(21)19-36-28)32-11-9-31(10-12-32)13-14-33-3/h6-7,16H,8-15,17,19H2,1-5H3 | Definition date: | 2015-11-10 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile |
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| 5QG | Name: | 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile | Formula: | C23 H27 N3 O2 S | SMILES: | CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4 | InChi: | InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3 | Definition date: | 2015-11-10 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile |
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| 4DD | Name: | (2R)-4-phenylbutan-2-amine | Formula: | C10 H15 N | SMILES: | C(CCc1ccccc1)(N)C | InChi: | InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/t9-/m1/s1 | Definition date: | 2015-03-04 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | (2R)-4-phenylbutan-2-amine |
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| GGJ | Name: | 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine | Formula: | C22 H20 N4 O | SMILES: | O(C)c1ccc(cc1)c4c(c3cc(c2cccc(c2)N)ccc3)c(nn4)N | InChi: | InChI=1S/C22H20N4O/c1-27-19-10-8-14(9-11-19)21-20(22(24)26-25-21)17-6-2-4-15(12-17)16-5-3-7-18(23)13-16/h2-13H,23H2,1H3,(H3,24,25,26) | Definition date: | 2016-02-22 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine |
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| DJ6 | Name: | 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide | Formula: | C10 H6 Cl2 N2 O S | SMILES: | c2cc(NC(=O)c1cc(sc1Cl)Cl)cnc2 | InChi: | InChI=1S/C10H6Cl2N2OS/c11-8-4-7(9(12)16-8)10(15)14-6-2-1-3-13-5-6/h1-5H,(H,14,15) | Definition date: | 2016-03-15 | Last modified: | 2016-04-01 | Release date: | 2016-04-06 | Identifier: | 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide |
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