PC-Compounds ::= { { id { id cid 53338819 }, 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 }, 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, 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, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 19, 25, 25, 25, 14, 37, 26, 38, 26, 11, 16, 27, 12, 21, 11, 12, 15, 13, 14, 17, 28, 17, 18, 29, 19, 20, 30, 21, 31, 22, 23, 32, 33, 24, 34, 24, 35, 36, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 3135, 10, -3 }, { 19669, 10, -4 }, { 16009, 10, -4 }, { 29669, 10, -4 }, { 3135, 10, -3 }, { 4199, 10, -3 }, { 33329, 10, -4 }, { 3135, 10, -3 }, { 4895, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4895, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5801, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5801, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 24669, 10, -4 }, { 33329, 10, -4 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 48878, 10, -4 }, { 1732, 10, -3 }, { 63368, 10, -4 }, { 1403, 10, -3 }, { 63368, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 47359, 10, -4 } }, y { { 106914, 10, -4 }, { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 46914, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 86914, 10, -4 }, { 56568, 10, -4 }, { 71914, 10, -4 }, { 76914, 10, -4 }, { 61914, 10, -4 }, { 71914, 10, -4 }, { 56914, 10, -4 }, { 77261, 10, -4 }, { 91914, 10, -4 }, { 61914, 10, -4 }, { 72123, 10, -4 }, { 101914, 10, -4 }, { 86914, 10, -4 }, { 61706, 10, -4 }, { 106914, 10, -4 }, { 91914, 10, -4 }, { 101914, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 90014, 10, -4 }, { 75014, 10, -4 }, { 83461, 10, -4 }, { 58814, 10, -4 }, { 75243, 10, -4 }, { 80714, 10, -4 }, { 58586, 10, -4 }, { 113114, 10, -4 }, { 88814, 10, -4 }, { 105014, 10, -4 }, { 43814, 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, 10, 11, 12, 13, 14, 15, 16, 16, 18, 19, 20, 22, 23 }, aid2 { 12, 21, 11, 12, 15, 13, 14, 17, 17, 18, 19, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 385, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B31C00000000000000000000000000000000000003C60 80000000000000B1F400001F00100800000C0CC19E1C3CCEF2C81200A80334F74C048280203162 2008D8203F6C980A26E2D2D1D384740864D011D8D807B0C0B00E00400100040210000080020008 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-fluoroanilino)quinolin-8-ol;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-fluoroanilino)-8-quinolinol;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-fluoroanilino)quinolin-8-ol;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-fluoroanilino)quinolin-8-ol;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2-fluorophenyl)amino]quinolin-8-ol;2,2,2-tris(fluorany l)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(2-fluoroanilino)quinolin-8-ol;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H11FN2O.C2HF3O2/c16-11-5-1-2-6-13(11)18-12-7-8 -14(19)15-10(12)4-3-9-17-15;3-2(4,5)1(6)7/h1-9,18-19H;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BCNQJNIETJJPOK-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 "368.07840490" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H12F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)NC2=C3C=CC=NC3=C(C=C2)O)F.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)NC2=C3C=CC=NC3=C(C=C2)O)F.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "368.07840490" } }, 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 2, tautomers -1 } } }