PC-Compounds ::= { { id { id cid 11560224 }, 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 }, element { f, f, f, f, f, f, f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 24, 24 }, aid2 { 22, 22, 22, 23, 23, 23, 26, 26, 26, 25, 13, 15, 16, 18, 25, 34, 17, 19, 17, 18, 20, 22, 27, 28, 23, 29, 30, 31, 21, 21, 32, 24, 26, 33, 25, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 21475, 10, -4 }, { 35149, 10, -4 }, { 25082, 10, -4 }, { 2, 10, 0 }, { 29961, 10, -4 }, { 4, 10, 0 }, { 74019, 10, -4 }, { 84019, 10, -4 }, { 64019, 10, -4 }, { 9134, 10, -3 }, { 38718, 10, -4 }, { 74019, 10, -4 }, { 47359, 10, -4 }, { 65359, 10, -4 }, { 38756, 10, -4 }, { 30038, 10, -4 }, { 56419, 10, -4 }, { 65359, 10, -4 }, { 47359, 10, -4 }, { 74019, 10, -4 }, { 56419, 10, -4 }, { 30116, 10, -4 }, { 3, 10, 0 }, { 82679, 10, -4 }, { 82679, 10, -4 }, { 74019, 10, -4 }, { 44858, 10, -4 }, { 40899, 10, -4 }, { 2794, 10, -3 }, { 23929, 10, -4 }, { 56491, 10, -4 }, { 42002, 10, -4 }, { 56491, 10, -4 }, { 74019, 10, -4 }, { 88049, 10, -4 } }, y { { 2145, 10, -3 }, { 25058, 10, -4 }, { 7776, 10, -4 }, { -13544, 10, -4 }, { -23583, 10, -4 }, { -13621, 10, -4 }, { 21142, 10, -4 }, { 11142, 10, -4 }, { 11142, 10, -4 }, { -18858, 10, -4 }, { 1384, 10, -4 }, { -18858, 10, -4 }, { -365, 10, -3 }, { -3858, 10, -4 }, { 11384, 10, -4 }, { -3583, 10, -4 }, { 1489, 10, -4 }, { -13858, 10, -4 }, { -14066, 10, -4 }, { 1142, 10, -4 }, { -19204, 10, -4 }, { 16417, 10, -4 }, { -13583, 10, -4 }, { -3858, 10, -4 }, { -13858, 10, -4 }, { 11142, 10, -4 }, { 10283, 10, -4 }, { 17202, 10, -4 }, { 2251, 10, -4 }, { -4636, 10, -4 }, { 7688, 10, -4 }, { -17187, 10, -4 }, { -25404, 10, -4 }, { -25058, 10, -4 }, { -758, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 14, 18, 19, 20, 24 }, aid2 { 18, 25, 17, 19, 17, 18, 20, 21, 21, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 548, 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 "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07321C00000000000000000000000000000000000003040 00000000000000810000001F00100000000C08C1981430C083C000008802255250008200002102 000888000864C8082022C09191842008609400C8C9071080800E00008040000200000001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H- quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H- quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H- quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis[2,2,2-tris(fluoranyl)ethyl]amino]-4-(trifluoromethy l)-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)carb ostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2- 10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ULBPQWIGZUGPHU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.05711637" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H9F9N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=C1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC2=C(C=C1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 323, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.05711637" } }, count { heavy-atom 26, 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 } } }