23033425 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 17 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 26 27 27 28 28 29 30 30 31 31 32 33 34 34 35 37 38 38 39 39 40 37 40 20 24 13 35 23 25 36 60 36 11 14 18 17 19 23 16 25 28 54 26 15 22 16 21 25 20 41 42 26 43 44 30 31 45 46 27 47 29 48 24 49 50 34 29 36 32 33 51 32 52 33 53 55 56 35 57 37 38 39 58 40 59 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 12.6907 11.3038 10.1004 9.8453 11.1254 6.5901 2.5369 3.403 6.9473 9.4791 7.5309 8.2364 8.9784 6.001 6.001 6.9473 8.8112 7.2579 9.1684 9.1219 5.135 5.135 10.4576 10.7682 7.2579 8.2364 4.269 8.5471 4.269 8.1899 9.8363 7.8792 9.5256 8.6447 9.6391 3.403 10.3095 10.1033 10.9702 11.7122 8.2643 8.4287 6.6441 7.2374 9.1013 8.5081 5.135 5.135 11.3152 11.1508 3.732 7.7758 10.4429 8.6505 7.2726 9.9397 8.3357 9.5373 11.036 2 -5.8616 -4.7426 6.3258 -3.1283 3.8867 1.1608 -0.8388 0.6612 -2.1435 4.4248 -1.3388 0.6227 -2.6298 -1.8388 -0.8388 -0.534 5.1691 -3.094 3.4743 6.1196 -0.3388 -2.3388 4.631 5.5815 0.4165 -3.3002 -0.8388 1.5732 -1.8388 3.268 2.73 2.3175 1.7794 -4.2131 -4.1068 -0.3388 -4.8488 -5.8273 -6.3258 -5.6554 5.4611 4.6812 -3.1814 -3.7137 6.7393 6.207 0.2812 -2.9588 5.2895 6.0694 -2.1488 3.7295 2.8578 0.1612 2.1897 1.318 -4.7505 -6.0805 -6.9423 -0.5288 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 11 13 14 14 15 15 19 19 21 22 26 27 28 28 30 31 34 37 38 39 37 40 13 35 11 14 16 26 15 22 16 21 30 31 27 29 34 29 32 33 32 33 35 38 39 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 956 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800440000000000000000000000000162C480003C608000000000005801FE00001E061C0800000C0EE1DE2630CDF3D80608AF03A5F25E0293048027AF1078D839FE6EDA0A66BAE1D7D797F58866DE19F8D9C7BCD9E39E08008200000200001001040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[4-(3-oxo-4-morpholinyl)anilino]methyl]-5-indazolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxidanylidenemorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[[4-(3-ketomorpholino)phenyl]carbamoyl]indazole-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H20ClN5O6S/c28-23-8-7-22(40-23)21-12-17(31-39-21)13-33-20-6-1-15(27(36)37)11-19(20)25(30-33)26(35)29-16-2-4-18(5-3-16)32-9-10-38-14-24(32)34/h1-8,11-12H,9-10,13-14H2,(H,29,35)(H,36,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYCVIEGEURDDFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.0822822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H20ClN5O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.0822822 40 0 0 0 0 0 0 0 1 -1