PC-Compounds ::= { { id { id cid 70111744 }, 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, 44, 45, 46 }, element { f, f, f, o, o, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 25, 25, 25, 21, 26, 22, 27, 9, 10, 32, 13, 24, 9, 12, 28, 29, 30, 31, 11, 16, 13, 14, 15, 17, 18, 20, 33, 21, 34, 24, 35, 23, 36, 19, 37, 20, 25, 38, 22, 23, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, 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, 44, 45, 46 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 10659, 10, -3 }, { 106358, 10, -4 }, { 63465, 10, -4 }, { 6358, 10, -3 }, { 71951, 10, -4 }, { 72067, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 80553, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8927, 10, -3 }, { 72641, 10, -4 }, { 80437, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97872, 10, -4 }, { 97757, 10, -4 }, { 89039, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 115192, 10, -4 }, { 106243, 10, -4 }, { 69763, 10, -4 }, { 65858, 10, -4 }, { 74254, 10, -4 }, { 7816, 10, -3 }, { 5806, 10, -3 }, { 45981, 10, -4 }, { 89342, 10, -4 }, { 77998, 10, -4 }, { 75032, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 88967, 10, -4 }, { 77998, 10, -4 }, { 118353, 10, -4 }, { 120525, 10, -4 }, { 11203, 10, -3 }, { 112442, 10, -4 }, { 106171, 10, -4 }, { 100043, 10, -4 } }, y { { -42252, 10, -4 }, { -38592, 10, -4 }, { -24931, 10, -4 }, { 12254, 10, -4 }, { 32253, 10, -4 }, { -3246, 10, -4 }, { -33938, 10, -4 }, { 11853, 10, -4 }, { 1854, 10, -4 }, { -13245, 10, -4 }, { -18592, 10, -4 }, { 16953, 10, -4 }, { -28592, 10, -4 }, { -13592, 10, -4 }, { 12054, 10, -4 }, { -18384, 10, -4 }, { 26952, 10, -4 }, { -33592, 10, -4 }, { -28592, 10, -4 }, { -18592, 10, -4 }, { 17154, 10, -4 }, { 27153, 10, -4 }, { 32052, 10, -4 }, { -288, 10, -2 }, { -33592, 10, -4 }, { 17354, 10, -4 }, { 42252, 10, -4 }, { 17655, 10, -4 }, { 10706, 10, -4 }, { -3947, 10, -4 }, { 3001, 10, -4 }, { -208, 10, -4 }, { -7392, 10, -4 }, { 5854, 10, -4 }, { -15263, 10, -4 }, { 2999, 10, -3 }, { -39792, 10, -4 }, { -15492, 10, -4 }, { 38252, 10, -4 }, { -3192, 10, -3 }, { 12021, 10, -4 }, { 20516, 10, -4 }, { 22687, 10, -4 }, { 42324, 10, -4 }, { 48452, 10, -4 }, { 4218, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 13, 24, 11, 16, 13, 14, 15, 17, 18, 20, 21, 24, 23, 19, 20, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 463, 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 7 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B31800000000000000000000000000000000000003C60 80000000000000B1F400001F00100000000C0CC19E163EC6F2C81400A003346744008288203122 2008D8A03EEC980D26E2C4F1DB84342A64D011CAE80790D0F20E6000014000024000C000028000 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)quinol in-4-amine" }, { 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)-4-qui nolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl )quinolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)quinol in-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-7-(trifluoromethyl)quinol in-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "homoveratryl-[7-(trifluoromethyl)-4-quinolyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H19F3N2O2/c1-26-18-6-3-13(11-19(18)27-2)7-9-24 -16-8-10-25-17-12-14(20(21,22)23)4-5-15(16)17/h3-6,8,10-12H,7,9H2,1-2H3,(H,24, 25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QSXOGTBGJDLENV-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.13986234" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H19F3N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CCNC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CCNC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)OC" }, { 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 { 434, 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 "376.13986234" } }, 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 1, tautomers -1 } } }