70519475 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 9 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 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 22 23 23 24 25 25 26 26 27 28 28 28 16 21 29 51 29 9 10 12 8 11 37 15 22 23 9 13 30 31 32 11 33 34 35 36 14 16 19 20 15 38 17 18 18 21 39 25 40 26 41 24 28 42 43 24 44 29 27 45 27 46 47 48 49 50 1 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 8 6 9 13 30 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 51 6.3359 9.866 12.4641 11.5981 6.3359 4.6077 9.866 4.6038 5.4679 6.3397 5.4756 7.2 3.7359 8.106 9 7.2 9 8.106 2.8718 3.732 9.866 9.866 10.732 10.732 2.0038 2.8641 2 10.732 11.5981 4.0681 5.8646 5.0676 6.554 6.9499 5.0789 5.876 4.072 8.1132 8.1132 2.8742 4.2678 9.2554 9.654 11.269 1.4681 2.8617 1.4619 10.422 11.269 11.042 13.001 1.2879 2.2637 0.7637 2.2637 -0.7604 -1.7671 -0.7363 -0.7671 -0.2638 -1.7604 -2.2637 -0.2571 -0.2704 -0.7709 -0.2363 0.7846 0.7637 1.2984 -0.7738 0.7296 1.2637 -1.7363 -0.2363 0.7637 -0.2771 1.2262 0.7229 -2.2363 1.2637 -1.0792 0.2127 0.2097 -2.3422 -1.6504 -2.7402 -2.7372 -2.0792 -1.3909 1.9184 -1.3938 1.0416 -1.6286 -2.3189 -0.5463 -0.5892 1.8462 1.0308 -2.7732 -2.5463 -1.6993 1.0737 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 12 12 13 13 14 15 16 17 17 19 20 21 23 25 26 15 23 13 14 16 19 20 15 17 18 18 21 25 26 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B31000000000000000000000000000000000000003C6081000000000000814000001F00100800000C2CC1980C32C883C002008802A4D648008200002502000888810864C808643EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoro-4-oxo-7-(3-phenyl-1-piperazinyl)-3-quinolinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoranyl-4-oxidanylidene-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-6-fluoro-4-keto-7-(3-phenylpiperazino)quinoline-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22FN3O3/c1-2-25-12-16(22(28)29)21(27)15-10-17(23)20(11-19(15)25)26-9-8-24-18(13-26)14-6-4-3-5-7-14/h3-7,10-12,18,24H,2,8-9,13H2,1H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VSTMDLUQUZSCCD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16451973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16451973 29 1 0 1 0 0 0 0 1 -1