68482274 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 59 60 61 62 63 64 17 17 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 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 1 1 1 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 25 26 26 27 27 28 29 29 32 32 32 33 33 33 33 62 63 64 25 24 32 30 31 57 31 14 15 22 13 19 45 17 23 27 13 14 16 34 15 35 36 37 38 39 18 40 41 20 21 42 19 43 44 46 47 21 48 49 50 51 24 25 24 26 28 28 30 29 52 53 30 31 54 55 56 58 59 60 61 1 1 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 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 12 13 16 14 34 2 1 13 10 12 15 35 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 59 60 61 62 63 64 7.6929 7.6929 7.6929 6.6349 8.3669 10.1153 12.765 11.8932 6.6349 5.06 10.1269 5.06 5.56 5.7271 6.5318 4.06 10.1153 3.56 4.06 9.6053 10.6053 7.5009 9.233 8.3669 7.5009 9.233 11.033 8.3669 11.033 10.1269 11.897 7.5009 0.5369 4.7153 6.0605 6.0379 5.2262 6.5979 7.1518 4.1677 3.4774 9.5183 3.085 3.085 5.37 3.4774 4.1677 9.0252 9.4906 10.7059 11.1903 11.5687 8.3669 7.1909 6.964 7.8109 13.3007 1.0739 0 0.2269 0.8469 8.6929 8.6929 8.6929 5.028 2.514 0 12.2165 9.2165 13.2511 11.7439 13.2406 10.2165 8.1525 10.1818 9.8846 9.0185 10.6216 9.2277 9.8846 9.1819 9.0185 8.1525 8.3217 8.3101 10.7165 10.7165 10.2165 11.7165 11.7165 10.6956 12.2165 11.7373 12.2511 12.2406 8.7165 6.6255 10.6615 8.3315 11.1581 10.987 8.6113 9.2286 10.4951 10.0966 9.3492 9.4171 8.62 7.6156 7.9404 7.5419 8.5404 7.7124 7.6983 8.5154 10.3836 12.8365 9.2534 8.4065 8.1795 12.056 6.9355 6.3155 7.1625 6.0886 5.028 2.514 0 8 8 6 6 8 8 8 8 8 8 8 8 8 11 11 12 13 22 22 23 23 25 26 26 27 29 23 27 34 35 24 25 24 26 28 28 30 29 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 727 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 5 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 00000371E07B39000600000000000000000018000001600000003C4080000000000058810000001F00100800000D2CC1980E32CE83C006008802A4D648008208002520000088810D4CC80E663ECCF4DB9571A864F011D8F9C79AD9B39E08000100040210001000020008042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;methane;trihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24FN3O4.CH4.3ClH/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);1H4;3*1H/t11-,16+;;;;/m0..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SVOUFSWKZPRPGI-CVUDAUCVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.136418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H31Cl3FN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C.COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.136418 33 2 2 0 0 0 0 0 5 -1