54766078 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 17 17 17 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 18 27 16 17 15 16 8 15 32 18 23 19 26 10 11 12 13 16 12 28 13 29 30 31 15 18 20 19 33 34 22 21 35 23 36 24 37 38 25 39 26 40 41 42 43 44 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 8.0622 4.5981 7.1962 6.3301 5.4641 7.1962 2.866 5.4641 5.4641 6.3301 4.5981 6.3301 4.5981 6.3301 6.3301 5.4641 4.5981 7.1962 3.732 5.4641 5.4641 3.732 6.3301 2.866 2 2 8.9282 6.8671 4.0611 6.8671 4.0611 4.9272 4.8101 5.2087 4.9272 4.9272 4.269 6.3301 2.866 1.4631 1.4631 9.2382 9.4651 8.6182 3.5 -2.5 2 -2.5 2 5 -3.5 1 -1 0.5 0.5 -0.5 -0.5 3.5 2.5 -2 -3.5 4 -4 4 5 -5 5.5 -5.5 -5 -4 4 0.81 0.81 -0.81 -0.81 2.31 -4.0826 -3.3923 3.69 5.31 -5.31 6.12 -6.12 -5.31 -3.69 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 11 14 14 19 20 21 22 24 25 18 23 19 26 10 11 12 13 12 13 18 20 22 21 23 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C588000000000000001F000001E04100000000C08E1DE06BEC992C81408A80335F75C0482D020750A3008D831386CD80A26FAE0F59987318864D401D8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pyridylmethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[2-(methylthio)-3-pyridinyl]-oxomethyl]amino]benzoic acid 2-pyridinylmethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridin-2-ylmethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridin-2-ylmethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridin-2-ylmethyl 4-[(2-methylsulfanylpyridin-3-yl)carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-(methylthio)nicotinoyl]amino]benzoic acid 2-pyridylmethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3O3S/c1-27-19-17(6-4-12-22-19)18(24)23-15-9-7-14(8-10-15)20(25)26-13-16-5-2-3-11-21-16/h2-12H,13H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YJQGWRWYVPTFAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.09906259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.09906259 27 0 0 0 0 0 0 0 1 -1