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1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 16 17 18 19 48 3 1 17 16 20 24 49 3 1 18 10 16 22 50 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 18.2159 16.8291 6.3301 7.1962 8.9282 13.7617 12.1153 15.3705 3.732 6.3301 8.0622 6.3301 12.4725 13.0561 14.5037 5.4641 5.4641 6.3301 4.5981 4.5981 3.732 7.1962 2.866 6.3301 7.1962 5.4641 7.1962 5.4641 2 2.866 8.9282 9.7942 10.6603 9.7942 11.5263 11.5263 10.6603 12.4725 12.7832 12.7832 13.7617 14.17 15.1643 15.8347 15.6285 16.4954 17.2374 5.4641 5.4641 6.8671 4.1996 4.9966 4.9966 4.1996 3.1215 3.52 7.5947 6.7976 2.866 7.8067 7.4082 5.252 4.8535 7.4082 7.8067 4.8535 5.252 1.69 1.4631 2.31 3.486 2.866 2.246 8.0622 6.8671 5.7932 10.6603 9.2573 10.6603 12.1693 12.7626 13.8609 13.9543 15.0626 16.5613 -3.9343 -2.8153 -1.9115 2.5885 2.5885 2.55 3.0881 -1.201 2.5885 0.0885 1.0885 4.0885 -0.2162 0.5885 -0.7025 1.5885 2.5885 1.0885 1.0885 3.0885 1.5885 1.5885 3.0885 3.0885 -0.4115 -0.4115 -1.4115 -1.4115 2.5885 4.0885 1.5885 1.0885 1.5885 0.0885 1.0885 0.0885 -0.4115 1.3933 -1.1667 2.3438 -1.3729 -2.2858 -2.1795 -2.9215 -3.9 -4.3985 -3.7281 0.9685 3.2085 0.7785 0.6136 0.6136 3.5635 3.5635 1.6962 1.0059 2.0635 2.0635 2.4685 -0.5191 0.1711 0.1711 -0.5191 -1.9941 -1.3038 -1.3038 -1.9941 3.1255 2.2785 2.0516 4.0885 4.7085 4.0885 0.4685 4.3985 4.3985 2.2085 -0.2215 -1.0315 -1.2541 -1.7864 -2.8233 3.1393 -4.1532 -5.015 8 8 8 8 8 8 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 14 15 16 17 18 32 32 33 34 35 35 36 41 42 44 45 46 44 47 15 43 14 36 38 41 19 24 22 33 34 35 37 36 38 37 42 43 45 46 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800440000000000000000000000000162C480003C588000000000005801FE00001E061C0800000D2EE1DE2632CDF3D80608AF03A5F25E0493048027AF1078D8B9BE6EDA0A66BAE1D7D397F58866DE19F8D9C7BCC9F09E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-(3-carbamoyl-1-isopropyl-4-piperidyl)-2-morpholino-ethyl]carbamoyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-(3-carbamoyl-1-propan-2-yl-4-piperidinyl)-2-(4-morpholinyl)ethyl]amino]-oxomethyl]-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-indazolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-morpholin-4-ylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-(3-carbamoyl-1-propan-2-ylpiperidin-4-yl)-2-morpholin-4-ylethyl]carbamoyl]-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-(3-aminocarbonyl-1-propan-2-yl-piperidin-4-yl)-2-morpholin-4-yl-ethyl]carbamoyl]-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-(3-carbamoyl-1-isopropyl-4-piperidyl)-2-morpholino-ethyl]carbamoyl]-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazole-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H38ClN7O6S/c1-18(2)39-8-7-21(23(17-39)30(34)41)25(38-9-11-45-12-10-38)15-35-31(42)19-3-4-24-22(13-19)29(32(43)44)36-40(24)16-20-14-26(46-37-20)27-5-6-28(33)47-27/h3-6,13-14,18,21,23,25H,7-12,15-17H2,1-2H3,(H2,34,41)(H,35,42)(H,43,44) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NWQSIJMGTJVVIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.2292808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H38ClN7O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(C(C1)C(=O)N)C(CNC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)O)CC4=NOC(=C4)C5=CC=C(S5)Cl)N6CCOCC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(C(C1)C(=O)N)C(CNC(=O)C2=CC3=C(C=C2)N(N=C3C(=O)O)CC4=NOC(=C4)C5=CC=C(S5)Cl)N6CCOCC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 197 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.2292808 47 3 0 3 0 0 0 0 1 -1