101526 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 17 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 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 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 25 25 26 27 27 30 30 30 55 24 22 30 28 29 54 29 12 13 20 11 19 42 15 21 25 11 12 14 31 13 32 33 34 35 36 16 37 38 17 18 39 19 40 41 18 43 44 45 46 47 48 22 24 22 23 26 28 26 27 49 50 28 29 51 52 53 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 10 11 14 12 31 2 1 11 8 10 13 32 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 4.6078 3.5498 5.2819 7.0303 9.6799 8.8081 3.5498 1.975 7.0418 1.975 2.475 2.642 3.4468 0.9749 7.0303 0.4749 6.5203 7.5202 0.9749 4.4158 6.1479 5.2819 6.1479 4.4158 7.9479 5.2819 7.9479 7.0418 8.812 4.4158 1.6302 2.9755 2.9528 2.1412 3.5128 4.0668 1.0826 0.3923 7.631 0 0 2.2849 5.9402 6.4056 7.6208 8.1052 0.3923 1.0826 8.4836 5.2819 4.1058 3.8789 4.7258 10.2157 5.6078 0 7.1885 4.1885 8.2231 6.716 8.2126 5.1885 3.1246 5.1538 4.8566 3.9906 5.5936 4.1998 4.8566 4.1539 3.9906 3.2937 3.2822 3.1246 5.6885 5.6885 5.1885 6.6885 6.6885 5.6677 7.1885 6.7093 7.2232 7.2127 3.6885 5.6336 3.3036 6.1301 5.9591 3.5833 4.2007 5.4672 5.0687 4.3074 4.3891 3.592 2.5876 3.5125 2.6844 2.6704 3.4875 2.9125 2.514 5.3556 7.8085 4.2254 3.3785 3.1516 7.0281 0 8 8 6 6 8 8 8 8 8 8 8 8 8 9 9 10 11 20 20 21 21 23 23 24 25 27 21 25 31 32 22 24 22 23 26 28 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 727 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39000400000000000000000018000001600000003C4080000000000058810000001F00100800000D2CC1980E32CE83C006008802A4D648008208002520000088810D4CC80E663ECCF4DB9571A864F011D8F9C79AD9B39E08000100040210001000020008042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-1,2,3,4,4<I>a</I>,5,7,7<I>a</I>-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDIIJJHBXUESQI-DFIJPDEKSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.1517621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25ClFN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.9 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 101526 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.1517621 30 2 2 0 0 0 0 0 2 -1