PC-Compounds ::= { { id { id cid 71181208 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 7, 13, 12, 13, 12, 21, 33, 23, 25, 7, 10, 12, 8, 9, 11, 8, 26, 14, 15, 11, 27, 28, 19, 17, 29, 18, 30, 17, 18, 20, 31, 32, 22, 23, 34, 35, 36, 38, 39, 40, 24, 37, 41, 25, 42, 43 }, order { single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 81224, 10, -4 }, { 89884, 10, -4 }, { 81224, 10, -4 }, { 107205, 10, -4 }, { 72564, 10, -4 }, { 54564, 10, -4 }, { 72564, 10, -4 }, { 63624, 10, -4 }, { 45923, 10, -4 }, { 63624, 10, -4 }, { 54564, 10, -4 }, { 81224, 10, -4 }, { 89884, 10, -4 }, { 37243, 10, -4 }, { 45961, 10, -4 }, { 28641, 10, -4 }, { 28602, 10, -4 }, { 3732, 10, -3 }, { 98544, 10, -4 }, { 2, 10, 0 }, { 89884, 10, -4 }, { 107205, 10, -4 }, { 98544, 10, -4 }, { 115865, 10, -4 }, { 115865, 10, -4 }, { 63696, 10, -4 }, { 63696, 10, -4 }, { 49206, 10, -4 }, { 37219, 10, -4 }, { 51343, 10, -4 }, { 23221, 10, -4 }, { 37344, 10, -4 }, { 75855, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 107205, 10, -4 }, { 86784, 10, -4 }, { 95254, 10, -4 }, { 92984, 10, -4 }, { 93175, 10, -4 }, { 121234, 10, -4 }, { 121234, 10, -4 } }, y { { 9829, 10, -4 }, { -5171, 10, -4 }, { -20171, 10, -4 }, { 24829, 10, -4 }, { -5171, 10, -4 }, { 5037, 10, -4 }, { 4829, 10, -4 }, { 10176, 10, -4 }, { 10071, 10, -4 }, { -10517, 10, -4 }, { -5379, 10, -4 }, { -10171, 10, -4 }, { 4829, 10, -4 }, { 5104, 10, -4 }, { 20071, 10, -4 }, { 20137, 10, -4 }, { 10138, 10, -4 }, { 25104, 10, -4 }, { 9829, 10, -4 }, { 25171, 10, -4 }, { -25171, 10, -4 }, { 4829, 10, -4 }, { 19829, 10, -4 }, { 9829, 10, -4 }, { 19829, 10, -4 }, { 16375, 10, -4 }, { -16717, 10, -4 }, { -85, 10, -2 }, { -1096, 10, -4 }, { 2315, 10, -3 }, { 7058, 10, -4 }, { 31304, 10, -4 }, { -23271, 10, -4 }, { 30528, 10, -4 }, { 28291, 10, -4 }, { 19813, 10, -4 }, { -1371, 10, -4 }, { -3054, 10, -3 }, { -28271, 10, -4 }, { -19801, 10, -4 }, { 22929, 10, -4 }, { 6729, 10, -4 }, { 22929, 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 { 1, 1, 2, 2, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 14, 15, 16, 16, 19, 19, 22, 24 }, aid2 { 7, 13, 12, 13, 23, 25, 7, 10, 12, 8, 11, 8, 14, 15, 11, 17, 18, 17, 18, 22, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 42, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371E07B80000000000000000000000000000000000000003C78 81000000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-7-(p-tolyl)-2-(3-pyridyl)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 "2021.10.14" }, value sval "N-methyl-7-(4-methylphenyl)-2-(3-pyridinyl)-4-quinazolinam ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-7-(4-methylphenyl)-2-pyridin-3-ylquinazoli n-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-7-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-ami ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-7-(4-methylphenyl)-2-pyridin-3-yl-quinazolin-4-am ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl-[7-(p-tolyl)-2-(3-pyridyl)quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H18N4/c1-14-5-7-15(8-6-14)16-9-10-18-19(12-16) 24-20(25-21(18)22-2)17-4-3-11-23-13-17/h3-13H,1-2H3,(H,22,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FFZOYCGWOAVADY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.153146591" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC(=N3)C4=CN=CC=C4)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC(=N3)C4=CN=CC=C4)NC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "326.153146591" } }, 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 } } }