PC-Compounds ::= { { id { id cid 70193038 }, 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 }, element { f, f, f, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 23, 23, 14, 24, 15, 25, 13, 16, 28, 10, 16, 16, 17, 10, 11, 17, 12, 14, 26, 15, 27, 19, 20, 15, 29, 19, 21, 23, 30, 22, 31, 22, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 102229, 10, -4 }, { 115903, 10, -4 }, { 112296, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 5492, 10, -3 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 98622, 10, -4 }, { 89942, 10, -4 }, { 8134, 10, -3 }, { 9866, 10, -3 }, { 90019, 10, -4 }, { 107263, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72598, 10, -4 }, { 54848, 10, -4 }, { 89918, 10, -4 }, { 75982, 10, -4 }, { 104041, 10, -4 }, { 90043, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -19016, 10, -4 }, { -15408, 10, -4 }, { -1734, 10, -4 }, { 1, 10, 0 }, { -1, 10, 0 }, { -10241, 10, -4 }, { -10347, 10, -4 }, { 5208, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5275, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5208, 10, -4 }, { 10347, 10, -4 }, { -5342, 10, -4 }, { -10308, 10, -4 }, { 4725, 10, -4 }, { 4658, 10, -4 }, { 9692, 10, -4 }, { -10375, 10, -4 }, { 2, 10, 0 }, { -2, 10, 0 }, { 162, 10, -2 }, { -162, 10, -2 }, { -16442, 10, -4 }, { 16546, 10, -4 }, { -16508, 10, -4 }, { 7846, 10, -4 }, { 7738, 10, -4 }, { 15892, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 18, 18, 20, 21 }, aid2 { 10, 16, 16, 17, 10, 11, 17, 12, 14, 15, 19, 20, 15, 19, 21, 22, 22 } } } } } }, 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 { 438, 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 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 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 '00000371C07B31800000000000000000000000000000000000003C60 80000000000000B1F400001F00100000000C0CC19E163FD6F6C81400A003346764008288293122 A009D8203EEC988D2EA2C4F9DB84342A6ED01B4AE827B0D0130E20400142000240004080028400 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 "6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-2-am ine" }, { 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 "6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]-2-quinazolinam ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazol in-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-2-am ine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-2-am ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6,7-dimethoxyquinazolin-2-yl)-[3-(trifluoromethyl)phenyl] 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/C17H14F3N3O2/c1-24-14-6-10-9-21-16(23-13(10)8-15( 14)25-2)22-12-5-3-4-11(7-12)17(18,19)20/h3-9H,1-2H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DLTWBGMHYQKZMG-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 { 42, 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 "349.10381118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.31" }, { 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=C2C(=C1)C=NC(=N2)NC3=CC=CC(=C3)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=C2C(=C1)C=NC(=N2)NC3=CC=CC(=C3)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 { 563, 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 "349.10381118" } }, 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 1, tautomers -1 } } }