| GO8 | Name: | 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine | Formula: | C8 H11 N5 S | SMILES: | CC(C)Sc1[nH]c2c(N)ncnc2n1 | InChi: | InChI=1S/C8H11N5S/c1-4(2)14-8-12-5-6(9)10-3-11-7(5)13-8/h3-4H,1-2H3,(H3,9,10,11,12,13) | Definition date: | 2018-09-29 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 8-propan-2-ylsulfanyl-7~{H}-purin-6-amine |
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| GOE | Name: | 1-(6-methylpyridin-2-yl)-3-propyl-urea | Formula: | C10 H15 N3 O | SMILES: | CCCNC(=O)Nc1cccc(C)n1 | InChi: | InChI=1S/C10H15N3O/c1-3-7-11-10(14)13-9-6-4-5-8(2)12-9/h4-6H,3,7H2,1-2H3,(H2,11,12,13,14) | Definition date: | 2018-09-29 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 1-(6-methylpyridin-2-yl)-3-propyl-urea |
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| GON | Name: | 1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide | Formula: | C23 H26 N4 O3 | SMILES: | NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1 | InChi: | InChI=1S/C23H26N4O3/c24-23(29)17-8-10-27(11-9-17)12-13-30-18-6-7-19(21(28)14-18)22-20(15-25-26-22)16-4-2-1-3-5-16/h1-7,14-15,17,28H,8-13H2,(H2,24,29)(H,25,26) | Definition date: | 2018-10-01 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide |
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| 862 | Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | Formula: | C23 H25 N9 O2 | SMILES: | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25 | InChi: | InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1 | Definition date: | 2018-11-28 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
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| 9M6 | Name: | 2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol | Formula: | C27 H29 N O3 S | SMILES: | OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5 | InChi: | InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1 | Definition date: | 2018-06-03 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
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| 9MC | Name: | 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol | Formula: | C27 H29 N O3 S | SMILES: | OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5 | InChi: | InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1 | Definition date: | 2018-06-03 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
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| 9ML | Name: | 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol | Formula: | C27 H31 N O3 S | SMILES: | CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO | InChi: | InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1 | Definition date: | 2018-06-03 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
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| 9N0 | Name: | 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol | Formula: | C26 H29 N O3 S | SMILES: | CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4 | InChi: | InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1 | Definition date: | 2018-06-03 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
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| 9N3 | Name: | 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol | Formula: | C25 H29 N O3 S | SMILES: | CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO | InChi: | InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3 | Definition date: | 2018-06-03 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol |
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| A50 | Name: | 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol | Formula: | C26 H31 N O3 S | SMILES: | c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3 | InChi: | InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3 | Definition date: | 2018-09-21 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol |
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| A59 | Name: | 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol | Formula: | C26 H29 N O3 S | SMILES: | c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3 | InChi: | InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11- | Definition date: | 2018-09-21 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol |
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| FT7 | Name: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide | Formula: | C27 H26 F2 N2 O | SMILES: | CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C | InChi: | InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1 | Definition date: | 2018-04-16 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide |
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| JSP | Name: | (1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol | Formula: | C10 H16 N3 O7 P | SMILES: | C1(=CN(C(=O)N=C1N)C)C2CC(C(COP(=O)(O)O)O2)O | InChi: | InChI=1S/C10H16N3O7P/c1-13-3-5(9(11)12-10(13)15)7-2-6(14)8(20-7)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 | Definition date: | 2018-09-20 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | (1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
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| L9Y | Name: | 4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid | Formula: | C22 H28 Cl2 O4 | SMILES: | CCCCC1(C(c2c(C1)cc(c(c2Cl)Cl)OCCCC(=O)O)=O)C3CCCC3 | InChi: | InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)/t22-/m0/s1 | Definition date: | 2019-02-15 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid |
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| B2U | Name: | N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine | Formula: | C20 H18 Cl N O6 | SMILES: | c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O | InChi: | InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1 | Definition date: | 2019-01-09 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine |
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| H8Z | Name: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one | Formula: | C15 H16 N6 O | SMILES: | Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C | InChi: | InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1 | Definition date: | 2018-11-28 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one |
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| B8X | Name: | 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol | Formula: | C25 H27 N O3 S | SMILES: | CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO | InChi: | InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1 | Definition date: | 2019-01-24 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol |
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| BXE | Name: | [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium | Formula: | C4 H9 N6 O | SMILES: | [NH3+]NC(=O)CCc1n[nH]nn1 | InChi: | InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1 | Definition date: | 2017-10-27 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium |
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| 8ZU | Name: | 4-propylbenzoic acid | Formula: | C10 H12 O2 | SMILES: | CCCc1ccc(cc1)C(O)=O | InChi: | InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12) | Definition date: | 2017-11-15 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 4-propylbenzoic acid |
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| 8ZX | Name: | 4-methoxybenzamide | Formula: | C8 H9 N O2 | SMILES: | COc1ccc(cc1)C(N)=O | InChi: | InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10) | Definition date: | 2017-11-15 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 4-methoxybenzamide |
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| J9H | Name: | pentacoordinate Pt(II) compound | Formula: | C17 H18 N3 Pt | SMILES: | CC1=CCc2ccc3ccc(C)[n+]4c3c2N1[Pt]4(C)N.C=C | InChi: | InChI=1S/C14H13N2.C2H2.CH3.H2N.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9 | Definition date: | 2019-02-12 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 |
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| JDG | Name: | 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine | Formula: | C31 H49 N5 O2 | SMILES: | C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC | InChi: | InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33) | Definition date: | 2018-08-31 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine |
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| JGB | Name: | (~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide | Formula: | C10 H8 N2 O3 | SMILES: | NC(=O)C(=Cc1ccc(O)c(O)c1)C#N | InChi: | InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+ | Definition date: | 2019-02-20 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | (~{E})-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enamide |
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| 9AU | Name: | 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one | Formula: | C24 H30 O3 | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O | InChi: | InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+ | Definition date: | 2018-02-26 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one |
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| 9FO | Name: | 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol | Formula: | C40 H82 O21 | SMILES: | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | InChi: | InChI=1S/C40H82O21/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h41-42H,1-40H2 | Definition date: | 2018-04-09 | Last modified: | 2019-02-22 | Release date: | 2019-02-27 | Identifier: | 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol |
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