54703376 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 16 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 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 4 5 8 8 8 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 27 28 28 29 5 6 7 24 13 44 14 17 47 10 14 18 19 21 38 11 15 13 16 13 14 17 20 30 22 31 23 32 33 34 24 25 22 35 23 27 36 37 26 28 39 29 40 41 42 43 29 45 46 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 21 9 27 23 17 37 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 10.7282 4.666 6.3981 6.3981 11.7282 10.7282 9.7282 4.666 8.9962 3.8 3.8 5.5321 4.666 5.5321 2.9061 2.9061 6.3981 4.666 9.8622 2 8.1301 2 7.2641 10.7282 9.8622 11.5942 8.1301 10.7282 11.5942 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 7.2641 8.9962 9.3252 12.1312 8.7501 8.1301 7.5101 4.1291 10.7282 12.1312 12.0382 -0.75 1.75 -1.25 1.75 -0.75 -1.75 -0.75 -1.25 0.25 -0.75 0.25 0.25 0.75 -0.75 -1.2847 0.7847 0.75 -2.25 0.75 -0.7708 0.75 0.2708 0.25 0.25 1.75 0.75 1.75 2.25 1.75 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 -0.37 -0.37 2.06 0.44 1.75 2.37 1.75 2.06 2.87 2.06 -1.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 10 10 11 11 12 12 15 16 19 19 20 21 24 25 26 28 10 14 11 15 13 16 13 14 20 22 24 25 22 23 26 28 29 29 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 842 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000306080000000000000814000001E04100800000C0C81D80432C183C002828802A5525070C2004021220008881D086CC808263AC8919184700866D601C8D94790C0200E00000000000201000000000000040200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-1-methyl-3-oxo-prop-1-enyl]amino]benzenesulfonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)-4-oxidanylidene-but-2-en-2-yl]amino]benzenesulfonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-(4-hydroxy-2-keto-1-methyl-3-quinolyl)-3-keto-1-methyl-prop-1-enyl]amino]besylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N2O6S/c1-12(21-14-8-4-6-10-17(14)29(26,27)28)11-16(23)18-19(24)13-7-3-5-9-15(13)22(2)20(18)25/h3-11,21,24H,1-2H3,(H,26,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UCJHKGUEOBRSFJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.08855747 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)NC3=CC=CC=C3S(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)NC3=CC=CC=C3S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.08855747 29 0 0 0 1 0 1 0 1 -1