PC-Compounds ::= { { id { id cid 60167877 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 5, 6, 34, 5, 10, 9, 10, 29, 31, 7, 8, 32, 33, 9, 16, 12, 13, 17, 11, 15, 20, 18, 35, 19, 36, 18, 19, 22, 24, 25, 21, 37, 23, 38, 39, 40, 26, 41, 23, 42, 28, 29, 43, 27, 44, 45, 46, 47, 27, 48, 49, 30, 50, 51, 31, 52, 53 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 } }, y { { 1, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -5, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { 19653, 10, -4 }, { 40347, 10, -4 }, { -2, 10, 0 }, { -2, 10, 0 }, { 5, 10, 0 }, { 24792, 10, -4 }, { -35, 10, -1 }, { 35208, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 69, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 13454, 10, -4 }, { 46546, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { 531, 10, -2 }, { 21671, 10, -4 }, { 38329, 10, -4 }, { 369, 10, -2 }, { 25, 10, -1 }, { 188, 10, -2 }, { 25, 10, -1 }, { 612, 10, -2 }, { 531, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -612, 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 { 2, 2, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 16, 17, 20, 21, 22, 22, 24, 26, 28, 30 }, aid2 { 5, 10, 9, 10, 29, 31, 7, 9, 16, 12, 13, 17, 15, 20, 18, 19, 18, 19, 24, 21, 23, 26, 23, 28, 29, 27, 27, 30, 31 } } } } } }, 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 { 545, 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 4 }, { 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 '00000371E07B80000000000000000000000000000000000000003C78 C1020000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000 240000000000000000'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-(o-tolyl)-N-[[4-(3-pyridyl)phenyl]methyl]quinazolin-4-am ine" }, { 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-(2-methylphenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-qui nazolinamine" }, { 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-(2-methylphenyl)-N-[(4-pyridin-3-ylphenyl)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-(2-methylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazo lin-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-(2-methylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazo lin-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-(o-tolyl)quinazolin-4-yl]-[4-(3-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/C27H22N4/c1-19-7-2-3-9-23(19)27-30-25-11-5-4-10-2 4(25)26(31-27)29-17-20-12-14-21(15-13-20)22-8-6-16-28-18-22/h2-16,18H,17H2,1H3 ,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HHSBLVBMFAIAGV-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 { 59, 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 "402.18444672" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H22N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5" }, { 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 "402.18444672" } }, count { heavy-atom 31, 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 } } }