PC-Compounds ::= { { id { id cid 44143226 }, 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 }, element { f, 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, h, h, h, 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, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26 }, aid2 { 26, 26, 26, 18, 41, 27, 43, 27, 10, 12, 32, 16, 23, 21, 25, 11, 28, 29, 15, 30, 31, 14, 17, 14, 16, 19, 33, 20, 21, 18, 18, 34, 22, 35, 24, 36, 37, 23, 38, 39, 25, 40, 42, 27 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, 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, 42, 43 }, conformers { { x { { 4699, 10, -3 }, { 33329, 10, -4 }, { 3699, 10, -3 }, { 65991, 10, -4 }, { 5931, 10, -3 }, { 5065, 10, -3 }, { 48671, 10, -4 }, { 83591, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 83591, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 92652, 10, -4 }, { 92652, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 4199, 10, -3 }, { 5065, 10, -3 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 51962, 10, -4 }, { 83519, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 98009, 10, -4 }, { 98009, 10, -4 }, { 0, 10, 0 }, { 60622, 10, -4 }, { 0, 10, 0 }, { 6468, 10, -3 } }, y { { 0, 10, 0 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 46909, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 76909, 10, -4 }, { 56562, 10, -4 }, { 56909, 10, -4 }, { 71909, 10, -4 }, { 76909, 10, -4 }, { 71909, 10, -4 }, { 71909, 10, -4 }, { 76909, 10, -4 }, { 71909, 10, -4 }, { 61909, 10, -4 }, { 61909, 10, -4 }, { 56909, 10, -4 }, { 77256, 10, -4 }, { 76909, 10, -4 }, { 61909, 10, -4 }, { 72117, 10, -4 }, { 61701, 10, -4 }, { 71909, 10, -4 }, { 61909, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 6716, 10, -3 }, { 6716, 10, -3 }, { 81658, 10, -4 }, { 81658, 10, -4 }, { 83109, 10, -4 }, { 83109, 10, -4 }, { 58809, 10, -4 }, { 83455, 10, -4 }, { 83109, 10, -4 }, { 58809, 10, -4 }, { 75238, 10, -4 }, { 5858, 10, -3 }, { 75009, 10, -4 }, { 43809, 10, -4 }, { 58809, 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 { 8, 8, 9, 9, 12, 12, 13, 13, 13, 15, 15, 16, 17, 19, 20, 22, 24 }, aid2 { 16, 23, 21, 25, 14, 17, 14, 16, 19, 20, 21, 18, 18, 22, 24, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 383, 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 4 }, { 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 '00000371E07B31800000000000000000000000000000000000003C58 80000000000000B1FC00001F00100800000C0CC19E143CCEF2C81200A80334F74C048280203162 2008D8A03F6C980A26E2D2919384700866D019D8D80790D0B30E00008142000210000001028400 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 "6-[2-(3-pyridyl)ethylamino]quinolin-8-ol;2,2,2-trifluoroac etic 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 "6-[2-(3-pyridinyl)ethylamino]-8-quinolinol;2,2,2-trifluoro acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-trifluoroa cetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-trifluoroa cetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-tris(fluor anyl)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 "6-[2-(3-pyridyl)ethylamino]quinolin-8-ol;2,2,2-trifluoroac etic 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/C16H15N3O.C2HF3O2/c20-15-10-14(9-13-4-2-7-19-16(1 3)15)18-8-5-12-3-1-6-17-11-12;3-2(4,5)1(6)7/h1-4,6-7,9-11,18,20H,5,8H2;(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 "IVGIMCNYFDQQRZ-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 "379.11437587" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H16F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=CC(=CC(=C2N=C1)O)NCCC3=CN=CC=C3.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=CC2=CC(=CC(=C2N=C1)O)NCCC3=CN=CC=C3.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 { 953, 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 "379.11437587" } }, 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 } } }