70603524 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 9 8 8 8 8 8 8 8 8 7 7 7 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 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 24 25 25 26 27 27 27 21 24 28 46 28 47 48 49 50 51 52 53 54 55 56 13 14 17 15 16 37 18 23 25 15 29 30 16 31 32 33 34 35 36 19 21 19 20 38 22 24 22 39 27 40 41 26 26 42 28 43 44 45 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 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 5.4327 8.9628 11.5609 10.6949 0.5369 0.5369 7.5942 7.5942 7.5942 5.4327 3.7045 8.9628 4.5648 5.4366 3.7007 4.5725 6.2968 8.0968 7.2029 8.0968 6.2968 7.2029 8.9628 8.9628 9.8289 9.8289 9.8289 10.6949 4.9615 4.1644 5.6509 6.0467 3.4864 3.0905 4.1758 4.9728 3.1688 7.21 7.21 8.3523 8.7508 10.3658 9.5189 10.3658 10.1389 12.0979 1.0739 0 1.0739 0 8.1311 7.0573 8.1311 7.0573 8.1311 7.0573 4.0611 5.0369 3.5369 5.0369 4.7872 7.308 7.0536 9.5744 12.0952 2.0128 1.0061 2.0369 2.5094 1.0128 2.0061 0.5095 2.5161 2.5369 2.0023 3.5369 3.5578 4.0716 1.0369 4.0369 2.5369 3.5369 0.5369 4.0369 2.9859 2.9828 0.431 1.1228 2.5879 1.8961 0.033 0.0361 0.694 1.3823 4.6916 1.1446 0.4543 2.2269 0 0.2269 1.0739 3.8469 5.0972 5.0972 7.618 7.618 7.3636 7.3636 9.8844 9.8844 12.4052 12.4052 8 8 8 8 8 8 8 8 8 8 8 12 12 17 17 18 18 20 20 21 24 25 18 25 19 21 19 20 22 24 22 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 519 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3D000000000000000000000000000000000000003C4080000000000000810000001F00100800000C0CC1980C32C883C002008802A4D648008200002502000088810864C808643EC8D4D194618864B000C8D9C798D9A39E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid;pentahydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid;pentahydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;pentahydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;pentahydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid;pentahydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid;pentahydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18FN3O3.5H2O/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;;;;;/h7-9,18H,2-6H2,1H3,(H,22,23);5*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVAFWLUCSSDOBH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18604302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H28FN3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.41 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.O.O.O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.O.O.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18604302 28 0 0 0 0 0 0 0 6 -1