PC-Compounds ::= { { id { id cid 44460144 }, 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 }, element { cl, f, f, f, 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, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23 }, aid2 { 17, 24, 24, 24, 14, 36, 9, 13, 27, 11, 23, 9, 10, 12, 25, 26, 11, 15, 14, 16, 28, 17, 18, 16, 22, 29, 30, 20, 21, 31, 20, 21, 24, 32, 33, 23, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 4732, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 5626, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 5626, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 65321, 10, -4 }, { 65321, 10, -4 }, { 3, 10, 0 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 24631, 10, -4 }, { 24631, 10, -4 }, { 56188, 10, -4 }, { 24631, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 70678, 10, -4 }, { 70678, 10, -4 }, { 33291, 10, -4 } }, y { { 905, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -4595, 10, -3 }, { -95, 10, -3 }, { -36297, 10, -4 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { 905, 10, -3 }, { -3595, 10, -3 }, { -15603, 10, -4 }, { -3095, 10, -3 }, { 1405, 10, -3 }, { 1405, 10, -3 }, { 2905, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { -20742, 10, -4 }, { -31158, 10, -4 }, { 3905, 10, -3 }, { -7027, 10, -4 }, { -124, 10, -4 }, { -405, 10, -3 }, { -1785, 10, -3 }, { -9404, 10, -4 }, { -3405, 10, -3 }, { 1095, 10, -3 }, { 2715, 10, -3 }, { 2715, 10, -3 }, { -17621, 10, -4 }, { -34279, 10, -4 }, { -4905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 12, 13, 13, 14, 15, 17, 18, 19, 19, 22 }, aid2 { 11, 23, 10, 12, 11, 15, 14, 16, 17, 18, 16, 22, 20, 21, 20, 21, 23 } } } } } }, 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 { 423, 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 6 }, { 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 2 }, { 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 3 }, { 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 '00000371C07B21800400000000000000000000000000000000003C60 80000000000000B1F400001F02100800000C0EC19E343CC6F2C81200A003346744048280203167 2008D8A03F6E980A26E2D39393C4700864D011D8D80790D0B20EA800016000121010500002C000 242020000000000000'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-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8- ol" }, { 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-chloro-4-(trifluoromethyl)anilino]methyl]-8-quinolin ol" }, { 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-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8- ol" }, { 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-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8- ol" }, { 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-chloranyl-4-(trifluoromethyl)phenyl]amino]methyl]qu inolin-8-ol" }, { 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-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8- ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H12ClF3N2O/c18-13-8-11(17(19,20)21)4-5-14(13)2 3-9-10-3-6-15(24)16-12(10)2-1-7-22-16/h1-8,23-24H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UQPQBZOYZKMTKG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.0590252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H12ClF3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)Cl" }, { 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 { 452, 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 "352.0590252" } }, count { heavy-atom 24, 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 } } }