PC-Compounds ::= { { id { id cid 70515276 }, atoms { aid { 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 }, element { f, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 25, 24, 27, 30, 55, 30, 32, 56, 32, 11, 14, 16, 15, 18, 20, 21, 22, 47, 12, 13, 33, 13, 34, 35, 36, 37, 17, 19, 21, 27, 38, 23, 39, 24, 26, 19, 25, 40, 22, 41, 42, 43, 44, 45, 46, 24, 30, 26, 48, 28, 29, 49, 50, 31, 51, 52, 32, 53, 54 }, order { single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 9, top 21, bottom 27, below 38, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 42639, 10, -4 }, { 7794, 10, -3 }, { 59998, 10, -4 }, { 103921, 10, -4 }, { 95261, 10, -4 }, { 68832, 10, -4 }, { 77434, 10, -4 }, { 7794, 10, -3 }, { 42639, 10, -4 }, { 25357, 10, -4 }, { 7794, 10, -3 }, { 7294, 10, -3 }, { 8294, 10, -3 }, { 6928, 10, -3 }, { 42678, 10, -4 }, { 86601, 10, -4 }, { 6928, 10, -3 }, { 5128, 10, -3 }, { 60341, 10, -4 }, { 3396, 10, -3 }, { 34037, 10, -4 }, { 25319, 10, -4 }, { 86601, 10, -4 }, { 7794, 10, -3 }, { 5128, 10, -3 }, { 60341, 10, -4 }, { 51357, 10, -4 }, { 51396, 10, -4 }, { 60075, 10, -4 }, { 95261, 10, -4 }, { 60114, 10, -4 }, { 68793, 10, -4 }, { 83929, 10, -4 }, { 67114, 10, -4 }, { 71864, 10, -4 }, { 84017, 10, -4 }, { 88767, 10, -4 }, { 48035, 10, -4 }, { 9197, 10, -3 }, { 60412, 10, -4 }, { 37927, 10, -4 }, { 29956, 10, -4 }, { 3007, 10, -3 }, { 3804, 10, -3 }, { 23176, 10, -4 }, { 19217, 10, -4 }, { 2, 10, 0 }, { 60412, 10, -4 }, { 45286, 10, -4 }, { 49298, 10, -4 }, { 66185, 10, -4 }, { 62173, 10, -4 }, { 54004, 10, -4 }, { 58016, 10, -4 }, { 109291, 10, -4 }, { 74213, 10, -4 } }, y { { 34352, 10, -4 }, { 4411, 10, -3 }, { 3935, 10, -4 }, { 2911, 10, -3 }, { 4411, 10, -3 }, { -41031, 10, -4 }, { -25998, 10, -4 }, { 1411, 10, -3 }, { 13869, 10, -4 }, { 3802, 10, -4 }, { 411, 10, -3 }, { -455, 10, -3 }, { -455, 10, -3 }, { 1911, 10, -3 }, { 3869, 10, -4 }, { 1911, 10, -3 }, { 2911, 10, -3 }, { 18902, 10, -4 }, { 13764, 10, -4 }, { 18835, 10, -4 }, { -1165, 10, -4 }, { 13802, 10, -4 }, { 2911, 10, -3 }, { 3411, 10, -3 }, { 29318, 10, -4 }, { 34457, 10, -4 }, { -1098, 10, -4 }, { -11098, 10, -4 }, { -16064, 10, -4 }, { 3411, 10, -3 }, { -26064, 10, -4 }, { -31031, 10, -4 }, { 5715, 10, -4 }, { -243, 10, -3 }, { -10656, 10, -4 }, { -10656, 10, -4 }, { -243, 10, -3 }, { 6989, 10, -4 }, { 1601, 10, -3 }, { 7564, 10, -4 }, { 236, 10, -2 }, { 23569, 10, -4 }, { -5929, 10, -4 }, { -5899, 10, -4 }, { 1962, 10, -3 }, { 12702, 10, -4 }, { 681, 10, -4 }, { 40656, 10, -4 }, { -10045, 10, -4 }, { -16932, 10, -4 }, { -17118, 10, -4 }, { -1023, 10, -3 }, { -25011, 10, -4 }, { -31898, 10, -4 }, { 3221, 10, -3 }, { -4411, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 14, 14, 15, 16, 17, 17, 18, 18, 23, 25 }, aid2 { 14, 16, 17, 19, 27, 23, 24, 26, 19, 25, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 829, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B39000000000000000000000018000000000000003C40 80000000000000810000001F00100800000C2CC1980C30C883C002008802A4D648008200002502 000088818864C808643EC8D4F194618864B000C8D9C798DFA3BE08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fl uoro-4-oxo-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-[2-(4-carboxy-1-oxobutyl)-1-piperazinyl]-1-cyclopropyl-6 -fluoro-4-oxo-3-quinolinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fl uoro-4-oxoquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-[2-(4-carboxybutanoyl)piperazin-1-yl]-1-cyclopropyl-6-fl uoro-4-oxoquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[2-(5-oxidanyl -5-oxidanylidene-pentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-[2-(4-carboxybutanoyl)piperazino]-1-cyclopropyl-6-fluoro -4-keto-quinoline-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H24FN3O6/c23-15-8-13-16(26(12-4-5-12)11-14(21( 13)30)22(31)32)9-17(15)25-7-6-24-10-18(25)19(27)2-1-3-20(28)29/h8-9,11-12,18,2 4H,1-7,10H2,(H,28,29)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WTYZYOPYADIHSR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.16491366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24FN3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4C(=O)CCCC(=O)O)F)C( =O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4C(=O)CCCC(=O)O)F)C( =O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.16491366" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }