PC-Compounds ::= { { id { id cid 60167854 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, f, f, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 35, 37 }, aid2 { 36, 36, 36, 38, 38, 38, 11, 13, 41, 13, 17, 15, 17, 35, 37, 12, 39, 40, 18, 19, 14, 15, 24, 25, 20, 21, 23, 22, 20, 42, 21, 43, 44, 45, 27, 28, 30, 32, 26, 46, 29, 47, 29, 50, 33, 48, 34, 49, 51, 35, 52, 33, 34, 36, 37, 53, 54, 55, 38, 56 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 98622, 10, -4 }, { 84962, 10, -4 }, { 94962, 10, -4 }, { 2934, 10, -3 }, { 43, 10, -1 }, { 33, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 6935, 10, -3 } }, y { { 6, 10, 0 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { -6, 10, 0 }, { -6366, 10, -3 }, { -4634, 10, -3 }, { 1, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -55, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { 19653, 10, -4 }, { 40347, 10, -4 }, { 24792, 10, -4 }, { 5, 10, 0 }, { 35, 10, -1 }, { 35208, 10, -4 }, { -4, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { -5, 10, 0 }, { 55, 10, -1 }, { -5, 10, 0 }, { -55, 10, -1 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 69, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 13454, 10, -4 }, { 46546, 10, -4 }, { 531, 10, -2 }, { 288, 10, -2 }, { 21671, 10, -4 }, { 38329, 10, -4 }, { -369, 10, -2 }, { -369, 10, -2 }, { 612, 10, -2 }, { 369, 10, -2 }, { -531, 10, -2 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 18, 19, 22, 22, 23, 23, 24, 25, 26, 27, 28, 30, 31, 31, 32 }, aid2 { 13, 17, 15, 17, 35, 37, 18, 19, 14, 15, 24, 25, 20, 21, 20, 21, 27, 28, 30, 32, 26, 29, 29, 33, 34, 35, 33, 34, 37 } } } } } }, 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 { 745, 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 10 }, { 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 5 }, { 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 '00000371E07B81C00000000000000000000000000000000000003C78 C1020000000000B1FC00001D00100000000C08C11F143DF0F6C81000A003366764008280293102 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-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4 -pyridyl]phenyl]methyl]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-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4 -pyridinyl]phenyl]methyl]-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-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluorome thyl)pyridin-4-yl]phenyl]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-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)py ridin-4-yl]phenyl]methyl]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-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)py ridin-4-yl]phenyl]methyl]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-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]-[4-[2-(trif luoromethyl)-4-pyridyl]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/C28H18F6N4/c29-27(30,31)21-11-9-19(10-12-21)25-37 -23-4-2-1-3-22(23)26(38-25)36-16-17-5-7-18(8-6-17)20-13-14-35-24(15-20)28(32,3 3)34/h1-15H,16H2,(H,36,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UOJNRFJTRIGAJG-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 { 74, 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 "524.14356556" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H18F6N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)C(F)(F)F)NCC4=CC=C(C= C4)C5=CC(=NC=C5)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 "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)C(F)(F)F)NCC4=CC=C(C= C4)C5=CC(=NC=C5)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 "524.14356556" } }, count { heavy-atom 38, 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 } } }