52949478 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 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 26 26 26 27 27 28 28 29 29 30 30 31 2 3 15 26 23 25 48 25 8 10 9 11 12 16 13 14 17 23 14 25 18 19 32 20 21 22 33 22 34 20 35 21 36 37 38 39 24 27 28 40 41 42 29 43 30 44 31 45 31 46 47 2 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 45 46 47 48 10.6707 11.1707 10.1707 5.4639 7.2066 5.4745 6.3405 5.4745 5.4745 7.2066 4.5806 6.3405 8.0726 7.2066 9.8046 4.5806 3.6745 8.0726 8.9386 8.9386 9.8046 3.6745 4.5921 3.7319 6.3405 11.5367 2.8602 3.7435 2 2.8833 2.0116 7.7435 4.5877 3.1388 7.5356 8.9386 8.9386 10.3416 3.1388 11.2267 12.0736 11.8467 2.853 4.284 1.4595 2.8905 1.4782 7.2066 -2.0328 -1.1667 -2.8988 -2.0573 2.9672 2.9672 -0.5328 -0.0328 0.9672 -0.0328 -0.5674 1.4672 -0.5328 0.9672 -1.5328 1.5019 -0.0536 -1.5328 -0.0328 -2.0328 -0.5328 0.9881 -1.5674 -2.0773 2.4672 -2.5328 -1.5874 -3.0773 -2.0974 -3.5872 -3.0973 1.2772 2.1219 -0.3656 -1.8428 0.5872 -2.6528 -0.2228 1.3001 -3.0697 -2.8428 -1.9958 -0.9674 -3.381 -1.7936 -4.2072 -3.4135 3.5872 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 12 13 13 15 15 16 17 18 19 24 24 27 28 29 30 8 10 9 11 12 16 14 17 14 18 19 20 21 22 22 20 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 761 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000000000000003C60C1000000000000B1F400001E04000800000C0C81DE00B2C9F208120AA803A4F24C70C28020250A30089839306CD80826FAE0959184718864C001C8D9C7BCC8F08E90000200000200002000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoyl-2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylsulfonylphenyl)-8-(phenylcarbonyl)quinoline-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoyl-2-(4-mesylphenyl)cinchoninic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17NO5S/c1-31(29,30)17-12-10-15(11-13-17)21-14-20(24(27)28)18-8-5-9-19(22(18)25-21)23(26)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NMIJKSWDGCIHBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.08274382 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.08274382 31 0 0 0 0 0 0 0 1 -1