70482199 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 53 9 9 9 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 24 24 25 26 26 27 27 27 28 29 29 31 31 32 32 28 17 18 33 21 23 30 50 30 14 15 16 12 21 41 19 24 26 13 14 34 15 35 36 37 38 39 40 17 18 19 22 20 22 23 27 42 25 25 43 30 28 29 44 45 46 31 32 47 33 48 33 49 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 12 10 13 14 34 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 48 49 50 11.418 7.9376 6.1559 9.686 3.4052 9.686 12.2841 11.418 6.1559 3.5796 9.686 4.5745 5.0778 5.2408 6.0552 7.02 7.926 7.02 8.82 8.82 2.9949 7.926 9.686 10.552 10.552 9.686 2 10.552 8.82 11.418 10.552 8.82 9.686 4.2388 4.5124 5.2717 5.5487 4.7378 6.1224 6.6752 3.3252 7.9332 11.089 2.0624 1.3832 1.9376 8.283 11.089 8.283 12.821 -0.5 -0.5346 2.5242 -3.5 -1.4892 3.5 2 3.5 0.4758 0.234 0.5 0.1333 -0.7307 0.8791 -0.5191 0.9792 0.4653 2.0208 1 2 -0.5772 2.5347 2.5 1 2 -0.5 -0.4765 -1 -1 2.5 -2 -2 -2.5 -0.3879 -0.9851 -1.3197 1.4172 1.2416 -1.1354 -0.5167 0.7995 3.1546 0.69 0.1403 -0.4141 -1.0934 -0.69 -2.31 -2.31 2.31 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 16 16 17 18 19 20 20 23 24 26 26 28 29 31 32 19 24 10 17 18 19 22 20 22 23 25 25 28 29 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980000200000000000000000000000160000000306080000000000000814000001F00300800000C2CC3980C32C883C002008802A5D658008200002502000888810864C808647EC8D5D194618864B600C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2-iodo-phenyl)-4-oxo-quinoline-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamido-1-pyrrolidinyl)-6,8-difluoro-1-(4-fluoro-2-iodophenyl)-4-oxo-3-quinolinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2-iodophenyl)-4-oxoquinoline-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2-iodophenyl)-4-oxoquinoline-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamidopyrrolidin-1-yl)-6,8-bis(fluoranyl)-1-(4-fluoranyl-2-iodanyl-phenyl)-4-oxidanylidene-quinoline-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-acetamidopyrrolidino)-6,8-difluoro-1-(4-fluoro-2-iodo-phenyl)-4-keto-quinoline-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17F3IN3O4/c1-10(30)27-12-4-5-28(8-12)20-15(24)7-13-19(18(20)25)29(9-14(21(13)31)22(32)33)17-3-2-11(23)6-16(17)26/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,27,30)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTHQPIYHSVYGEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.02159 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17F3IN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)I)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)I)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.02159 33 1 0 1 0 0 0 0 1 -1