PC-Compounds ::= { { id { id cid 56643206 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 24, 24, 24, 14, 37, 25, 38, 25, 11, 16, 27, 10, 15, 10, 12, 13, 14, 12, 15, 26, 17, 28, 18, 29, 19, 20, 18, 30, 31, 21, 32, 22, 33, 23, 34, 23, 35, 36, 25 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 28329, 10, -4 }, { 24669, 10, -4 }, { 38329, 10, -4 }, { 14534, 10, -4 }, { 5065, 10, -3 }, { 4199, 10, -3 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 75319, 10, -4 }, { 33329, 10, -4 }, { 4199, 10, -3 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 1449, 10, -3 }, { 46047, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 52629, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 80688, 10, -4 }, { 80688, 10, -4 }, { 9201, 10, -4 }, { 56019, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 46982, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 77328, 10, -4 }, { 57328, 10, -4 }, { 72328, 10, -4 }, { 62328, 10, -4 }, { 72328, 10, -4 }, { 77328, 10, -4 }, { 77675, 10, -4 }, { 56982, 10, -4 }, { 62328, 10, -4 }, { 72328, 10, -4 }, { 72536, 10, -4 }, { 6212, 10, -3 }, { 62328, 10, -4 }, { 77328, 10, -4 }, { 57328, 10, -4 }, { 72328, 10, -4 }, { 62328, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 83528, 10, -4 }, { 83528, 10, -4 }, { 83874, 10, -4 }, { 59228, 10, -4 }, { 75657, 10, -4 }, { 58999, 10, -4 }, { 59228, 10, -4 }, { 83528, 10, -4 }, { 51128, 10, -4 }, { 75428, 10, -4 }, { 59228, 10, -4 }, { 4382, 10, -3 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 16, 16, 17, 19, 20, 21, 22 }, aid2 { 10, 15, 10, 12, 13, 14, 12, 15, 17, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, 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 { 349, 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 8 }, { 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 '00000371C07B31800000000000000000000000000000000000003C60 80000000000000B1F400001F00100800000C0CC19E143CCEF2C81200A80334F74C048280203172 2008D8202F7C980A66E2D2919394700864D011D8D80790D0B30E00000100000210000000020000 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 "3-anilinoquinolin-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 "3-anilino-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 "3-anilinoquinolin-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 "3-anilinoquinolin-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 "3-phenylazanylquinolin-8-ol;2,2,2-tris(fluoranyl)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 "3-anilinoquinolin-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/C15H12N2O.C2HF3O2/c18-14-8-4-5-11-9-13(10-16-15(1 1)14)17-12-6-2-1-3-7-12;3-2(4,5)1(6)7/h1-10,17-18H;(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 "GJCZEKIWPPBDBV-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 "350.08782677" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13F3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.29" }, { 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=CN=C3C(=C2)C=CC=C3O.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=CN=C3C(=C2)C=CC=C3O.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 "350.08782677" } }, count { heavy-atom 25, 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 } } }