PC-Compounds ::= { { id { id cid 44143228 }, 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 }, element { f, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26 }, aid2 { 25, 26, 26, 26, 17, 40, 27, 41, 27, 10, 11, 30, 14, 24, 13, 16, 15, 28, 29, 13, 14, 18, 31, 17, 19, 20, 17, 32, 21, 33, 22, 34, 23, 35, 24, 36, 25, 37, 25, 38, 39, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 0, 10, 0 }, { 34305, 10, -4 }, { 30645, 10, -4 }, { 44305, 10, -4 }, { 60622, 10, -4 }, { 56625, 10, -4 }, { 47965, 10, -4 }, { 43301, 10, -4 }, { 78221, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 78221, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 87282, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 87282, 10, -4 }, { 866, 10, -3 }, { 39305, 10, -4 }, { 47965, 10, -4 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 46592, 10, -4 }, { 7815, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 9264, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 9264, 10, -3 }, { 55252, 10, -4 }, { 61995, 10, -4 } }, y { { 91909, 10, -4 }, { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 46909, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 76909, 10, -4 }, { 56562, 10, -4 }, { 71909, 10, -4 }, { 71909, 10, -4 }, { 71909, 10, -4 }, { 76909, 10, -4 }, { 61909, 10, -4 }, { 76909, 10, -4 }, { 61909, 10, -4 }, { 56909, 10, -4 }, { 77256, 10, -4 }, { 86909, 10, -4 }, { 71909, 10, -4 }, { 72117, 10, -4 }, { 91909, 10, -4 }, { 76909, 10, -4 }, { 61701, 10, -4 }, { 86909, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 6716, 10, -3 }, { 6716, 10, -3 }, { 83109, 10, -4 }, { 83109, 10, -4 }, { 58809, 10, -4 }, { 83455, 10, -4 }, { 90009, 10, -4 }, { 65709, 10, -4 }, { 75238, 10, -4 }, { 98109, 10, -4 }, { 73809, 10, -4 }, { 5858, 10, -3 }, { 43809, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 12, 12, 14, 15, 15, 16, 18, 19, 20, 21, 22, 23 }, aid2 { 14, 24, 13, 16, 13, 14, 18, 17, 19, 20, 17, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 39, 10, 1 } }, { 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 9 }, { 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 '00000371C07B31C00000000000000000000000000000000000003C60 80000000000000B1F400001F00100800000C0CC19E1C3CCEF2C81200A80334F74C048280203162 2008D8A03F6C980A26E2D2919384700866D019D8D80790D0B30E00008142000210000001028400 042000000000000000'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-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluo roacetic 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-[(4-fluorophenyl)methylamino]-8-quinolinol;2,2,2-trifluo roacetic 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-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluo roacetic 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-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-trifluo roacetic 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-[(4-fluorophenyl)methylamino]quinolin-8-ol;2,2,2-tris(fl uoranyl)ethanoic 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-[(4-fluorobenzyl)amino]quinolin-8-ol;2,2,2-trifluoroacet ic 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/C16H13FN2O.C2HF3O2/c17-13-5-3-11(4-6-13)10-19-14- 8-12-2-1-7-18-16(12)15(20)9-14;3-2(4,5)1(6)7/h1-9,19-20H,10H2;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPLMJWMQBOXZQU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.09405496" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=CC(=C2N=C1)O)NCC3=CC=C(C=C3)F.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=CC(=C2N=C1)O)NCC3=CC=C(C=C3)F.C(=O)(C(F)(F)F)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 { 824, 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 "382.09405496" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }