71562427 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 17 16 8 8 8 8 8 8 8 7 7 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 23 24 25 25 26 26 26 27 28 28 29 29 30 30 31 20 25 27 12 13 12 14 15 18 21 26 24 32 55 32 22 24 46 27 31 16 17 14 15 33 34 35 36 37 38 39 40 41 42 43 19 20 21 44 23 22 23 45 25 47 48 49 50 51 28 29 52 30 53 31 32 54 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 13 3 15 14 33 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 6.3301 6.3301 2.923 4.232 4.5981 2.866 6.3301 7.1962 5.4641 4.5981 5.4641 3.232 3.732 4.5411 3.732 3.232 2.281 4.5981 3.732 5.4641 3.732 4.5981 5.4641 5.4641 5.4641 2 6.3301 7.1962 7.1962 6.3301 5.4641 6.3301 3.1796 5.1075 4.8511 3.52 3.1215 2.612 3.232 3.852 2.0894 1.6913 2.4726 3.1951 6.001 4.0611 5.252 4.8535 1.69 1.4631 2.31 7.7331 7.7331 4.9272 7.1962 -2.5406 2.4594 -5.6284 -6.5794 -3.5406 -0.5406 0.4594 6.9594 6.9594 0.4594 3.9594 -6.5794 -5.0406 -5.6284 -4.0406 -7.5794 -6.8884 -2.5406 -2.0406 -2.0406 -1.0406 -0.5406 -1.0406 0.9594 1.9594 -1.0406 3.4594 3.9594 4.9594 5.4594 4.9594 6.4594 -4.7591 -5.8805 -5.0914 -3.458 -4.1482 -7.5794 -8.1994 -7.5794 -6.2988 -7.08 -7.4781 -2.3506 -0.7306 0.7694 2.542 1.8518 -0.5036 -1.3506 -1.5775 3.6494 5.2694 5.2694 7.5794 8 8 5 8 8 8 8 8 8 8 8 8 8 11 11 13 18 18 19 20 21 22 27 28 29 30 27 31 15 19 20 21 23 22 23 28 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 656 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000001200000003C400000000000000001C000001E06100800000C1EE5DA26BECF92C81608A80235F75C0082D820752F7008D8393F6FD81F27FBE5B79BA779A8E7D415FEF9C7B8710E0C006000080200180000C0001004003000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[5-chloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxy-anilino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[2-[5-chloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxyanilino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[5-chloro-4-[[(4<I>S</I>)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[5-chloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-[[5-chloranyl-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[2-[5-chloro-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methoxy-anilino]-2-keto-ethyl]thio]nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23ClN2O7S/c1-21(2)30-10-13(31-21)9-29-16-7-17(28-3)15(6-14(16)22)24-18(25)11-32-19-5-4-12(8-23-19)20(26)27/h4-8,13H,9-11H2,1-3H3,(H,24,25)(H,26,27)/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWPHQXCULLDXRH-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.0914499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23ClN2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OCC(O1)COC2=C(C=C(C(=C2)OC)NC(=O)CSC3=NC=C(C=C3)C(=O)O)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OC[C@@H](O1)COC2=C(C=C(C(=C2)OC)NC(=O)CSC3=NC=C(C=C3)C(=O)O)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.0914499 32 1 1 0 0 0 0 0 1 -1