45479753 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 22 22 23 24 24 25 25 26 26 28 28 29 29 50 19 30 21 27 47 27 48 49 11 12 15 13 14 39 16 22 24 13 31 32 14 33 34 35 36 37 38 17 19 17 18 40 20 21 20 41 23 23 42 27 25 26 28 43 29 44 30 45 30 46 1 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 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 4.0037 2.3422 5.8723 5.8723 8.4704 7.6044 4.5037 2.3422 0.614 5.8723 1.4742 2.346 0.6102 1.482 3.2063 5.0063 4.1124 5.0063 3.2063 4.1124 5.8723 6.7384 6.7384 5.8723 6.7384 5.0063 7.6044 6.7384 5.0063 5.8723 1.871 1.0739 2.5604 2.9562 0.3959 0 1.0853 1.8823 0.0783 4.1195 4.1195 7.2753 7.2753 4.4694 7.2753 4.4694 9.0073 5.0406 3.9667 5.0037 0 8.5409 2.5168 9.5168 8.0168 9.5168 11.5302 6.4926 5.486 6.5168 6.9893 5.4926 6.486 4.9893 6.996 7.0168 6.4821 8.0168 8.0376 8.5515 8.5168 7.0168 8.0168 5.5168 5.0168 5.0168 8.5168 4.0168 4.0168 3.5168 7.4658 7.4627 4.9109 5.6027 7.0678 6.3759 4.5128 4.5159 5.1739 5.8622 9.1714 6.7068 5.3268 5.3268 3.7068 3.7068 8.3268 11.8402 11.8402 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 15 15 16 16 18 18 19 21 22 24 24 25 26 28 29 16 22 17 19 17 18 20 21 20 23 23 25 26 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39800400000000000000000000000000000000003C6081000000000000814000001F00100800000C0CC1980C30C883C002008802A4D648008200002502000888810864C808647EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoranyl-1-(4-fluorophenyl)-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-fluoro-1-(4-fluorophenyl)-4-keto-7-piperazino-quinoline-3-carboxylic acid;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17F2N3O3.ClH.H2O/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;;/h1-4,9-11,23H,5-8H2,(H,27,28);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYXNYJHWEOUUIV-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.1110401 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20ClF2N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.1110401 30 0 0 0 0 0 0 0 3 -1