PC-Compounds ::= { { id { id cid 70492513 }, 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 }, element { f, f, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 16, 27, 20, 28, 45, 28, 9, 10, 11, 12, 13, 37, 15, 22, 39, 12, 29, 30, 13, 31, 32, 14, 16, 33, 34, 35, 36, 15, 18, 17, 19, 19, 20, 23, 24, 38, 21, 22, 28, 40, 25, 41, 26, 42, 27, 43, 27, 44 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 77494, 10, -4 }, { 103991, 10, -4 }, { 95273, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 7761, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7761, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 95312, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 77538, 10, -4 }, { 92028, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 109348, 10, -4 } }, y { { 24827, 10, -4 }, { -35173, 10, -4 }, { 35173, 10, -4 }, { 20102, 10, -4 }, { 35068, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { 448, 10, -3 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 24827, 10, -4 }, { 25174, 10, -4 }, { 20035, 10, -4 }, { 9619, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { -20173, 10, -4 }, { -20173, 10, -4 }, { -25173, 10, -4 }, { 25068, 10, -4 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { -10999, 10, -4 }, { -4096, 10, -4 }, { 10653, 10, -4 }, { 375, 10, -3 }, { -14922, 10, -4 }, { -14922, 10, -4 }, { -8273, 10, -4 }, { 31027, 10, -4 }, { -1719, 10, -4 }, { 6498, 10, -4 }, { -7073, 10, -4 }, { -7073, 10, -4 }, { -23273, 10, -4 }, { -23273, 10, -4 }, { 23223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 14, 15, 16, 17, 17, 18, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 15, 22, 14, 16, 15, 17, 19, 19, 20, 23, 24, 21, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 645, 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 8 }, { 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 3 }, { 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 '00000371E07B31800000000000000000000000000000000000003C60 81000000000000814000001F00100800000C0CC1980C30C883C002008802A4D648008200002500 000888810844C808643EC8D5D194618864B000C8D9C798D9E39E88000200040200001000040008 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 "6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1H-quin oline-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 "6-fluoro-8-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-1H-qui noline-3-carboxylic 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 "6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-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 "6-fluoro-8-(4-fluorophenyl)-4-oxo-7-piperazin-1-yl-1H-quin oline-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 "6-fluoranyl-8-(4-fluorophenyl)-4-oxidanylidene-7-piperazin -1-yl-1H-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 "6-fluoro-8-(4-fluorophenyl)-4-keto-7-piperazino-1H-quinoli ne-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/C20H17F2N3O3/c21-12-3-1-11(2-4-12)16-17-13(19(26) 14(10-24-17)20(27)28)9-15(22)18(16)25-7-5-23-6-8-25/h1-4,9-10,23H,5-8H2,(H,24, 26)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VACULWYKYDKDLT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 9, 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 "385.12379774" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=C(C=C3C(=C2C4=CC=C(C=C4)F)NC=C(C3=O)C(=O)O)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=C(C=C3C(=C2C4=CC=C(C=C4)F)NC=C(C3=O)C(=O)O)F" }, { 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 { 817, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.12379774" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }