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{"kind":"logP","value":"2.44","source":"ChemAxon","parent_key":"DB00207"}
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{"kind":"Traditional IUPAC Name","value":"azithromycin","source":"ChemAxon","parent_key":"DB00207"}
{"kind":"Molecular Weight","value":"748.9845","source":"ChemAxon","parent_key":"DB00207"}
{"kind":"Monoisotopic Weight","value":"748.508525778","source":"ChemAxon","parent_key":"DB00207"}
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{"kind":"Molecular Formula","value":"C38H72N2O12","source":"ChemAxon","parent_key":"DB00207"}
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{"kind":"Molecular Weight","value":"374.4706","source":"ChemAxon","parent_key":"DB00959"}
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{"kind":"Molecular Formula","value":"C22H30O5","source":"ChemAxon","parent_key":"DB00959"}
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{"kind":"logP","value":"1.68","source":"ChemAxon","parent_key":"DB01234"}
{"kind":"IUPAC Name","value":"(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one","source":"ChemAxon","parent_key":"DB01234"}
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{"kind":"Monoisotopic Weight","value":"392.199902243","source":"ChemAxon","parent_key":"DB01234"}
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{"kind":"IUPAC Name","value":"N-{3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0B2,b\u00017]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide","source":"ChemAxon","parent_key":"DB01394"}
{"kind":"Traditional IUPAC Name","value":"colchicine","source":"ChemAxon","parent_key":"DB01394"}
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{"kind":"Polarizability","value":"42.41","source":"ChemAxon","parent_key":"DB01394"}
{"kind":"Rotatable Bond Count","value":"5","source":"ChemAxon","parent_key":"DB01394"}
{"kind":"H Bond Acceptor Count","value":"6","source":"ChemAxon","parent_key":"DB01394"}
{"kind":"H Bond Donor Count","value":"1","source":"ChemAxon","parent_key":"DB01394"}
{"kind":"pKa (strongest acidic)","value":"15.06","source":"ChemAxon","parent_key":"DB01394"}
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{"kind":"Number of Rings","value":"3","source":"ChemAxon","parent_key":"DB01394"}
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{"kind":"Water Solubility","value":"1.92e-03 g/l","source":"ALOGPS","parent_key":"DB01601"}
{"kind":"logP","value":"4.69","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"IUPAC Name","value":"(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Traditional IUPAC Name","value":"6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Molecular Weight","value":"628.8008","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Monoisotopic Weight","value":"628.362470666","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"SMILES","value":"CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Molecular Formula","value":"C37H48N4O5","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"InChI","value":"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"InChIKey","value":"KJHKTHWMRKYKJE-SUGCFTRWSA-N","source":"ChemAxon","parent_key":"DB01601"}
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{"kind":"Refractivity","value":"179.36","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Polarizability","value":"68.78","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"Rotatable Bond Count","value":"15","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"H Bond Acceptor Count","value":"5","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"H Bond Donor Count","value":"4","source":"ChemAxon","parent_key":"DB01601"}
{"kind":"pKa (strongest acidic)","value":"13.39","source":"ChemAxon","parent_key":"DB01601"}
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{"kind":"Number of Rings","value":"4","source":"ChemAxon","parent_key":"DB01601"}
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{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB01601"}
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{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB01601"}
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{"kind":"logS","value":"-4.6","source":"ALOGPS","parent_key":"DB08868"}
{"kind":"Water Solubility","value":"6.90e-03 g/l","source":"ALOGPS","parent_key":"DB08868"}
{"kind":"logP","value":"4.06","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"IUPAC Name","value":"2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Traditional IUPAC Name","value":"fingolimod","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Molecular Weight","value":"307.4708","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Monoisotopic Weight","value":"307.251129305","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"SMILES","value":"CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Molecular Formula","value":"C19H33NO2","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"InChI","value":"InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"InChIKey","value":"KKGQTZUTZRNORY-UHFFFAOYSA-N","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Polar Surface Area (PSA)","value":"66.48","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Refractivity","value":"93.28","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Polarizability","value":"38.81","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Rotatable Bond Count","value":"12","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"H Bond Acceptor Count","value":"3","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"H Bond Donor Count","value":"3","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"pKa (strongest acidic)","value":"14.41","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"pKa (strongest basic)","value":"9.38","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Physiological Charge","value":"1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Number of Rings","value":"1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"Ghose Filter","value":"1","source":"ChemAxon","parent_key":"DB08868"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB08868"}
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{"kind":"logS","value":"-5.3","source":"ALOGPS","parent_key":"DB11574"}
{"kind":"Water Solubility","value":"4.57e-03 g/l","source":"ALOGPS","parent_key":"DB11574"}
{"kind":"logP","value":"6.14","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"IUPAC Name","value":"methyl N-[(2S)-1-[(2S)-2-{5-[(9S)-14-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-5-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Traditional IUPAC Name","value":"methyl N-[(2S)-1-[(2S)-2-{4-[(9S)-14-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-imidazol-4-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-5-yl]-3H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Molecular Weight","value":"882.035","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Monoisotopic Weight","value":"881.422445147","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"SMILES","value":"[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=NC=C(N1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CN=C(N3)[C@]3([H])CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Molecular Formula","value":"C49H55N9O7","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"InChI","value":"InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"InChIKey","value":"BVAZQCUMNICBAQ-PZHYSIFUSA-N","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Polar Surface Area (PSA)","value":"188.8","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Refractivity","value":"241.52","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Polarizability","value":"100.15","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"Rotatable Bond Count","value":"13","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"H Bond Acceptor Count","value":"7","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"H Bond Donor Count","value":"4","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"pKa (strongest acidic)","value":"11.11","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"pKa (strongest basic)","value":"6.06","source":"ChemAxon","parent_key":"DB11574"}
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{"kind":"Number of Rings","value":"9","source":"ChemAxon","parent_key":"DB11574"}
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{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB11574"}
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{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB11574"}
{"kind":"logP","value":"-1.2","source":"ALOGPS","parent_key":"DB11676"}
{"kind":"logS","value":"-1.6","source":"ALOGPS","parent_key":"DB11676"}
{"kind":"Water Solubility","value":"7.42e+00 g/l","source":"ALOGPS","parent_key":"DB11676"}
{"kind":"logP","value":"-2.1","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"IUPAC Name","value":"(2S,3S,4R,5R)-2-{4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-(hydroxymethyl)pyrrolidine-3,4-diol","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Traditional IUPAC Name","value":"incyclinide","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Molecular Weight","value":"265.2685","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Monoisotopic Weight","value":"265.117489371","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"SMILES","value":"[H][C@]1(N[C@H](CO)[C@@H](O)[C@H]1O)C1=CNC2=C1N=CN=C2N","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Molecular Formula","value":"C11H15N5O3","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"InChI","value":"InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"InChIKey","value":"AMFDITJFBUXZQN-KUBHLMPHSA-N","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Polar Surface Area (PSA)","value":"140.31","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Refractivity","value":"67.29","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Polarizability","value":"25.63","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Rotatable Bond Count","value":"2","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"H Bond Acceptor Count","value":"7","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"H Bond Donor Count","value":"6","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"pKa (strongest acidic)","value":"12.95","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"pKa (strongest basic)","value":"8.46","source":"ChemAxon","parent_key":"DB11676"}
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{"kind":"Number of Rings","value":"3","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB11676"}
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{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB11676"}
{"kind":"logP","value":"0.49","source":"ALOGPS","parent_key":"DB12466"}
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{"kind":"Water Solubility","value":"8.70e+00 g/l","source":"ALOGPS","parent_key":"DB12466"}
{"kind":"logP","value":"0.25","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"IUPAC Name","value":"6-fluoro-3-hydroxypyrazine-2-carboxamide","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Traditional IUPAC Name","value":"[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Molecular Weight","value":"157.104","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Monoisotopic Weight","value":"157.028754544","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"SMILES","value":"NC(=O)C1=NC(F)=CN=C1O","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Molecular Formula","value":"C5H4FN3O2","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"InChI","value":"InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"InChIKey","value":"ZCGNOVWYSGBHAU-UHFFFAOYSA-N","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Polar Surface Area (PSA)","value":"89.1","source":"ChemAxon","parent_key":"DB12466"}
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{"kind":"Polarizability","value":"12.12","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"Rotatable Bond Count","value":"1","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"H Bond Acceptor Count","value":"4","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"H Bond Donor Count","value":"2","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"pKa (strongest acidic)","value":"9.39","source":"ChemAxon","parent_key":"DB12466"}
{"kind":"pKa (strongest basic)","value":"-3.7","source":"ChemAxon","parent_key":"DB12466"}
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{"kind":"Number of Rings","value":"1","source":"ChemAxon","parent_key":"DB12466"}
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{"kind":"logP","value":"-2.5","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"IUPAC Name","value":"(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Traditional IUPAC Name","value":"Met-enkephalin","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Molecular Weight","value":"573.67","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Monoisotopic Weight","value":"573.225719661","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"SMILES","value":"CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Molecular Formula","value":"C27H35N5O7S","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"InChI","value":"InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"InChIKey","value":"YFGBQHOOROIVKG-FKBYEOEOSA-N","source":"ChemAxon","parent_key":"DB12668"}
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{"kind":"Polarizability","value":"58.85","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Rotatable Bond Count","value":"16","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"H Bond Acceptor Count","value":"8","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"H Bond Donor Count","value":"7","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"pKa (strongest acidic)","value":"3.61","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"pKa (strongest basic)","value":"7.73","source":"ChemAxon","parent_key":"DB12668"}
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{"kind":"Number of Rings","value":"2","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Bioavailability","value":"0","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB12668"}
{"kind":"logP","value":"4.97","source":"ALOGPS","parent_key":"DB13609"}
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{"kind":"Water Solubility","value":"6.78e-03 g/l","source":"ALOGPS","parent_key":"DB13609"}
{"kind":"logP","value":"3.75","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"IUPAC Name","value":"ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"Traditional IUPAC Name","value":"ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]indole-3-carboxylate","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"Molecular Weight","value":"477.42","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"Monoisotopic Weight","value":"476.076927","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"SMILES","value":"CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"Molecular Formula","value":"C22H25BrN2O3S","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"InChI","value":"InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3","source":"ChemAxon","parent_key":"DB13609"}
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{"kind":"pKa (strongest acidic)","value":"6.01","source":"ChemAxon","parent_key":"DB13609"}
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{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB13609"}
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{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB13609"}
{"kind":"logP","value":"2.2","source":"ALOGPS","parent_key":"DB14761"}
{"kind":"logS","value":"-3.2","source":"ALOGPS","parent_key":"DB14761"}
{"kind":"Water Solubility","value":"3.39e-01 g/l","source":"ALOGPS","parent_key":"DB14761"}
{"kind":"logP","value":"2.01","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"IUPAC Name","value":"2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Traditional IUPAC Name","value":"1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Molecular Weight","value":"602.585","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Monoisotopic Weight","value":"602.225399109","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"SMILES","value":"CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Molecular Formula","value":"C27H35N6O8P","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"InChI","value":"InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"InChIKey","value":"RWWYLEGWBNMMLJ-YSOARWBDSA-N","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Polar Surface Area (PSA)","value":"203.55","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Refractivity","value":"161.81","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Polarizability","value":"59.72","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Rotatable Bond Count","value":"14","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"H Bond Acceptor Count","value":"9","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"H Bond Donor Count","value":"4","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"pKa (strongest acidic)","value":"10.23","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"pKa (strongest basic)","value":"0.65","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Physiological Charge","value":"0","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Number of Rings","value":"4","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Bioavailability","value":"0","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB14761"}
{"kind":"logP","value":"1.07","source":"ALOGPS","parent_key":"DB15622"}
{"kind":"logS","value":"-2.1","source":"ALOGPS","parent_key":"DB15622"}
{"kind":"Water Solubility","value":"1.67e+00 g/l","source":"ALOGPS","parent_key":"DB15622"}
{"kind":"logP","value":"1.67","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"IUPAC Name","value":"7-(methylsulfanyl)-3-nitro-1H,4H-[1,2,4]triazolo[3,2-c][1,2,4]triazin-4-one","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Traditional IUPAC Name","value":"6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Molecular Weight","value":"228.19","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Monoisotopic Weight","value":"228.006559187","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"SMILES","value":"CSC1=NN2C(NN=C(C2=O)[N+]([O-])=O)=N1","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Molecular Formula","value":"C5H4N6O3S","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"InChI","value":"InChI=1S/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"InChIKey","value":"IDVQGNMSSHPZSJ-UHFFFAOYSA-N","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Polar Surface Area (PSA)","value":"115.31","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Refractivity","value":"51.45","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Polarizability","value":"19.18","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Rotatable Bond Count","value":"2","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"H Bond Acceptor Count","value":"7","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"H Bond Donor Count","value":"1","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"pKa (strongest acidic)","value":"6.64","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"pKa (strongest basic)","value":"-4.7","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Physiological Charge","value":"-1","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Number of Rings","value":"2","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB15622"}
{"kind":"logP","value":"4.5","source":"ALOGPS","parent_key":"DB15623"}
{"kind":"logS","value":"-5.1","source":"ALOGPS","parent_key":"DB15623"}
{"kind":"Water Solubility","value":"5.44e-03 g/l","source":"ALOGPS","parent_key":"DB15623"}
{"kind":"logP","value":"5.32","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"IUPAC Name","value":"(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazole-6-sulfonamido]-1-phenylbutan-2-yl]carbamate","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Traditional IUPAC Name","value":"6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Molecular Weight","value":"755.987","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Monoisotopic Weight","value":"755.338640455","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"SMILES","value":"[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C2N=C(NC3CCN(CC3)C3CCCC3)SC2=C1","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Molecular Formula","value":"C38H53N5O7S2","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"InChI","value":"InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"InChIKey","value":"JQUNFHFWXCXPRK-AMMMHQJVSA-N","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Polar Surface Area (PSA)","value":"142.56","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Refractivity","value":"200.24","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Polarizability","value":"80.09","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Rotatable Bond Count","value":"14","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"H Bond Acceptor Count","value":"9","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"H Bond Donor Count","value":"3","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"pKa (strongest acidic)","value":"13.46","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"pKa (strongest basic)","value":"9.02","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Physiological Charge","value":"1","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Number of Rings","value":"7","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Bioavailability","value":"0","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB15623"}
{"kind":"logP","value":"-2","source":"ALOGPS","parent_key":"DB15660"}
{"kind":"logS","value":"-0.88","source":"ALOGPS","parent_key":"DB15660"}
{"kind":"Water Solubility","value":"3.44e+01 g/l","source":"ALOGPS","parent_key":"DB15660"}
{"kind":"logP","value":"-2.7","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"IUPAC Name","value":"1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-1,2-dihydropyrimidin-2-one","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Traditional IUPAC Name","value":"1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Molecular Weight","value":"259.218","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Monoisotopic Weight","value":"259.080435151","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"SMILES","value":"OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Molecular Formula","value":"C9H13N3O6","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"InChI","value":"InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"InChIKey","value":"XCUAIINAJCDIPM-XVFCMESISA-N","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Polar Surface Area (PSA)","value":"134.85","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Refractivity","value":"66.8","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Polarizability","value":"23.55","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Rotatable Bond Count","value":"3","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"H Bond Acceptor Count","value":"8","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"H Bond Donor Count","value":"5","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"pKa (strongest acidic)","value":"12.55","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"pKa (strongest basic)","value":"2.39","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Physiological Charge","value":"0","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Number of Rings","value":"2","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB15660"}
{"kind":"logP","value":"-1.5","source":"ALOGPS","parent_key":"DB15661"}
{"kind":"logS","value":"-1.8","source":"ALOGPS","parent_key":"DB15661"}
{"kind":"Water Solubility","value":"5.77e+00 g/l","source":"ALOGPS","parent_key":"DB15661"}
{"kind":"logP","value":"-0.36","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"IUPAC Name","value":"[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Traditional IUPAC Name","value":"1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Molecular Weight","value":"329.309","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Monoisotopic Weight","value":"329.122299964","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"SMILES","value":"CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C\\C(NC1=O)=N\\O","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Molecular Formula","value":"C13H19N3O7","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"InChI","value":"InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"InChIKey","value":"HTNPEHXGEKVIHG-QCNRFFRDSA-N","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Polar Surface Area (PSA)","value":"140.92","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Refractivity","value":"74.74","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Polarizability","value":"31.66","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Rotatable Bond Count","value":"5","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"H Bond Acceptor Count","value":"7","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"H Bond Donor Count","value":"4","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"pKa (strongest acidic)","value":"8.21","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"pKa (strongest basic)","value":"-3.7","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Physiological Charge","value":"0","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Number of Rings","value":"2","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"Ghose Filter","value":"1","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB15661"}
{"kind":"logP","value":"-0.58","source":"ALOGPS","parent_key":"DB15686"}
{"kind":"logS","value":"-1.4","source":"ALOGPS","parent_key":"DB15686"}
{"kind":"Water Solubility","value":"1.31e+01 g/l","source":"ALOGPS","parent_key":"DB15686"}
{"kind":"logP","value":"-1.9","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"IUPAC Name","value":"(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Traditional IUPAC Name","value":"(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Molecular Weight","value":"291.267","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Monoisotopic Weight","value":"291.096753919","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"SMILES","value":"NC1=NC=NN2C1=CC=C2[C@@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C#N","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Molecular Formula","value":"C12H13N5O4","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"InChI","value":"InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"InChIKey","value":"BRDWIEOJOWJCLU-LTGWCKQJSA-N","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Polar Surface Area (PSA)","value":"149.92","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Refractivity","value":"81.95","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Polarizability","value":"26.99","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Rotatable Bond Count","value":"2","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"H Bond Acceptor Count","value":"8","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"H Bond Donor Count","value":"4","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"pKa (strongest acidic)","value":"12.13","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"pKa (strongest basic)","value":"0.65","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Physiological Charge","value":"0","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Number of Rings","value":"3","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Rule of Five","value":"1","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"MDDR-Like Rule","value":"0","source":"ChemAxon","parent_key":"DB15686"}
{"kind":"logP","value":"-2.4","source":"ALOGPS","parent_key":"DB15687"}
{"kind":"logS","value":"-4.8","source":"ALOGPS","parent_key":"DB15687"}
{"kind":"Water Solubility","value":"2.66e-02 g/l","source":"ALOGPS","parent_key":"DB15687"}
{"kind":"logP","value":"-9.3","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"IUPAC Name","value":"(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Traditional IUPAC Name","value":"(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Molecular Weight","value":"1623.85","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Monoisotopic Weight","value":"1622.766382447","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"SMILES","value":"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Molecular Formula","value":"C75H106N20O19S","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"InChI","value":"InChI=1S/C75H106N20O19S/c1-41(2)62(74(113)114)94-72(111)59-19-12-29-95(59)73(112)53(17-9-10-27-76)85-60(99)37-83-64(103)56(33-44-35-82-49-16-8-7-15-47(44)49)91-65(104)50(18-11-28-81-75(78)79)86-68(107)55(31-42-13-5-4-6-14-42)90-70(109)57(34-45-36-80-40-84-45)92-66(105)51(24-25-61(100)101)87-67(106)52(26-30-115-3)88-71(110)58(39-97)93-69(108)54(89-63(102)48(77)38-96)32-43-20-22-46(98)23-21-43/h4-8,13-16,20-23,35-36,40-41,48,50-59,62,82,96-98H,9-12,17-19,24-34,37-39,76-77H2,1-3H3,(H,80,84)(H,83,103)(H,85,99)(H,86,107)(H,87,106)(H,88,110)(H,89,102)(H,90,109)(H,91,104)(H,92,105)(H,93,108)(H,94,111)(H,100,101)(H,113,114)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"InChIKey","value":"VGBVAARMQYYITG-DESRROFGSA-N","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Polar Surface Area (PSA)","value":"634.11","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Refractivity","value":"426.45","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Polarizability","value":"166.12","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Rotatable Bond Count","value":"49","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"H Bond Acceptor Count","value":"25","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"H Bond Donor Count","value":"23","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"pKa (strongest acidic)","value":"3.17","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"pKa (strongest basic)","value":"11.91","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Physiological Charge","value":"1","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Number of Rings","value":"6","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Bioavailability","value":"0","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB15687"}
{"kind":"logP","value":"2.85","source":"ALOGPS","parent_key":"DB15688"}
{"kind":"logS","value":"-4","source":"ALOGPS","parent_key":"DB15688"}
{"kind":"Water Solubility","value":"6.96e-02 g/l","source":"ALOGPS","parent_key":"DB15688"}
{"kind":"logP","value":"2.14","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"IUPAC Name","value":"N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidine-1-carboxamide","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Traditional IUPAC Name","value":"N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Molecular Weight","value":"638.817","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Monoisotopic Weight","value":"638.369287373","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"SMILES","value":"CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Molecular Formula","value":"C36H46N8O3","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"InChI","value":"InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"InChIKey","value":"JJVAPHYEOZSKJZ-JGCGQSQUSA-N","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Polar Surface Area (PSA)","value":"116.91","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Refractivity","value":"186.53","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Polarizability","value":"71.32","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Rotatable Bond Count","value":"6","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"H Bond Acceptor Count","value":"6","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"H Bond Donor Count","value":"3","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"pKa (strongest acidic)","value":"12.38","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"pKa (strongest basic)","value":"8.81","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Physiological Charge","value":"1","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Number of Rings","value":"7","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Bioavailability","value":"1","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Rule of Five","value":"0","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"Ghose Filter","value":"0","source":"ChemAxon","parent_key":"DB15688"}
{"kind":"MDDR-Like Rule","value":"1","source":"ChemAxon","parent_key":"DB15688"}