PC-Compounds ::= { { id { id cid 60167875 }, 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, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28 }, aid2 { 29, 29, 29, 8, 10, 32, 10, 20, 18, 20, 25, 28, 9, 30, 31, 13, 14, 12, 15, 16, 17, 18, 19, 16, 33, 17, 34, 21, 23, 35, 36, 22, 24, 37, 27, 25, 38, 26, 39, 28, 40, 26, 41, 29, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 67641, 10, -4 }, { 81301, 10, -4 }, { 77641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 41291, 10, -4 } }, y { { -52003, 10, -4 }, { -48343, 10, -4 }, { -34683, 10, -4 }, { 21657, 10, -4 }, { 36657, 10, -4 }, { 51657, 10, -4 }, { -43343, 10, -4 }, { 16657, 10, -4 }, { 6657, 10, -4 }, { 31657, 10, -4 }, { -13343, 10, -4 }, { 36657, 10, -4 }, { 1657, 10, -4 }, { 1657, 10, -4 }, { -23343, 10, -4 }, { -8343, 10, -4 }, { -8343, 10, -4 }, { 46657, 10, -4 }, { 3131, 10, -3 }, { 46657, 10, -4 }, { -28343, 10, -4 }, { 52003, 10, -4 }, { -28343, 10, -4 }, { 36449, 10, -4 }, { -38343, 10, -4 }, { 46865, 10, -4 }, { 51657, 10, -4 }, { -38343, 10, -4 }, { -43343, 10, -4 }, { 1558, 10, -3 }, { 22483, 10, -4 }, { 18557, 10, -4 }, { 4757, 10, -4 }, { 4757, 10, -4 }, { -11443, 10, -4 }, { -11443, 10, -4 }, { 25111, 10, -4 }, { -25243, 10, -4 }, { 58203, 10, -4 }, { -25243, 10, -4 }, { 33328, 10, -4 }, { 49986, 10, -4 }, { 46288, 10, -4 }, { 54757, 10, -4 }, { 57026, 10, -4 }, { -41443, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 18, 19, 21, 22, 23, 24 }, aid2 { 10, 20, 18, 20, 25, 28, 13, 14, 12, 16, 17, 18, 19, 16, 17, 21, 23, 22, 24, 25, 26, 28, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 521, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B81800000000000000000000000000000000000003C78 81000000000000B1FC00001D00100000000C08C11F143FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methyl-N-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methy l]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methyl-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]met hyl]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methyl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phe nyl]methyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methyl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]met hyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methyl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]met hyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2-methylquinazolin-4-yl)-[4-[2-(trifluoromethyl)-4-pyridy l]benzyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17F3N4/c1-14-28-19-5-3-2-4-18(19)21(29-14)27- 13-15-6-8-16(9-7-15)17-10-11-26-20(12-17)22(23,24)25/h2-12H,13H2,1H3,(H,27,28, 29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBQXUGYJIFCRNE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "394.14053105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17F3N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 507, 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 "394.14053105" } }, count { heavy-atom 29, 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 } } }