70496878 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 52 53 54 55 56 57 58 17 9 8 8 8 7 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 6 1 1 1 1 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 58 19 22 32 57 32 10 11 14 12 13 15 17 23 24 31 55 56 12 37 38 13 39 40 33 34 35 36 18 41 42 16 19 17 43 20 25 26 21 21 22 44 27 30 45 46 27 47 28 48 29 49 32 31 50 31 51 52 53 54 1 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 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6.1325 6.5998 10.1299 12.728 11.862 4.8716 6.5998 10.1299 0.5357 5.7396 4.8678 6.6036 5.7318 4.0075 7.4639 8.37 9.2639 3.1396 7.4639 9.2639 8.37 10.1299 10.1299 10.9959 3.1357 2.2755 10.9959 2.2678 1.4075 10.9959 1.4037 11.862 6.818 7.2138 6.1285 5.3315 5.3429 6.1399 4.6535 4.2576 3.6108 4.4079 8.3771 8.3771 9.5193 9.9179 11.5329 3.6715 2.2779 2.2654 0.8718 10.6859 11.5329 11.3059 0 0.5333 13.2649 7.1325 0 6.7003 7.6761 6.1761 7.6761 3.6453 4.652 4.6761 5.1286 3.1486 4.6453 3.652 5.1486 3.142 5.1553 4.6415 5.1761 3.6386 6.197 6.1761 6.7108 6.6761 3.6761 5.1761 4.6386 3.1353 6.1761 5.1353 3.632 3.1761 4.632 6.6761 3.0702 3.762 5.6251 5.622 2.6722 2.6752 5.2271 4.5353 2.6655 2.6686 4.0215 7.3308 3.7838 3.0935 4.8661 4.9507 2.5153 5.7553 3.3199 2.6392 2.8661 3.7131 4.8165 5.7486 6.4861 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 18 19 20 20 22 24 25 26 28 29 17 24 16 19 17 20 25 26 21 21 22 27 27 28 29 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 701 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07BB1000400000000000000000000000000000000003C6081000000000000814000001F00100800000C0CC1980C32C8834002008802A4D648008200002502000888010864C808643EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-[(4-aminophenyl)methyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[4-(4-aminobenzyl)piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25FN4O3.ClH/c1-2-27-14-18(23(30)31)22(29)17-11-19(24)21(12-20(17)27)28-9-7-26(8-10-28)13-15-3-5-16(25)6-4-15;/h3-6,11-12,14H,2,7-10,13,25H2,1H3,(H,30,31);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KBALREOAEFEYDB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.1677466 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=CC=C(C=C4)N)F)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC4=CC=C(C=C4)N)F)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.1677466 32 0 0 0 0 0 0 0 2 -1