PC-Compounds ::= { { id { id cid 71181249 }, 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 { 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 10, 19, 12, 19, 12, 22, 36, 24, 26, 6, 8, 11, 9, 14, 8, 10, 12, 27, 15, 18, 13, 13, 28, 29, 17, 30, 16, 31, 17, 20, 32, 33, 34, 35, 21, 37, 38, 39, 23, 24, 40, 41, 42, 25, 43, 44, 26, 45, 46 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46 }, conformers { { x { { 81224, 10, -4 }, { 89884, 10, -4 }, { 81224, 10, -4 }, { 107205, 10, -4 }, { 54564, 10, -4 }, { 45923, 10, -4 }, { 72564, 10, -4 }, { 63624, 10, -4 }, { 37243, 10, -4 }, { 72564, 10, -4 }, { 54564, 10, -4 }, { 81224, 10, -4 }, { 63624, 10, -4 }, { 45961, 10, -4 }, { 28602, 10, -4 }, { 28641, 10, -4 }, { 3732, 10, -3 }, { 37205, 10, -4 }, { 89884, 10, -4 }, { 2, 10, 0 }, { 98544, 10, -4 }, { 89884, 10, -4 }, { 107205, 10, -4 }, { 98544, 10, -4 }, { 115865, 10, -4 }, { 115865, 10, -4 }, { 63696, 10, -4 }, { 49206, 10, -4 }, { 63696, 10, -4 }, { 51343, 10, -4 }, { 23221, 10, -4 }, { 37344, 10, -4 }, { 43405, 10, -4 }, { 37181, 10, -4 }, { 31005, 10, -4 }, { 75855, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 86784, 10, -4 }, { 95254, 10, -4 }, { 92984, 10, -4 }, { 107205, 10, -4 }, { 93175, 10, -4 }, { 121234, 10, -4 }, { 121234, 10, -4 } }, y { { 10171, 10, -4 }, { -4829, 10, -4 }, { -19829, 10, -4 }, { 25171, 10, -4 }, { -5037, 10, -4 }, { -10071, 10, -4 }, { -4829, 10, -4 }, { -10176, 10, -4 }, { -5104, 10, -4 }, { 5171, 10, -4 }, { 5379, 10, -4 }, { -9829, 10, -4 }, { 10517, 10, -4 }, { -20071, 10, -4 }, { -10138, 10, -4 }, { -20137, 10, -4 }, { -25104, 10, -4 }, { 4896, 10, -4 }, { 5171, 10, -4 }, { -25171, 10, -4 }, { 10171, 10, -4 }, { -24829, 10, -4 }, { 5171, 10, -4 }, { 20171, 10, -4 }, { 10171, 10, -4 }, { 20171, 10, -4 }, { -16375, 10, -4 }, { 85, 10, -2 }, { 16717, 10, -4 }, { -2315, 10, -3 }, { -7058, 10, -4 }, { -31304, 10, -4 }, { 492, 10, -3 }, { 11096, 10, -4 }, { 4872, 10, -4 }, { -22929, 10, -4 }, { -19813, 10, -4 }, { -28291, 10, -4 }, { -30528, 10, -4 }, { -30199, 10, -4 }, { -27929, 10, -4 }, { -1946, 10, -3 }, { -1029, 10, -4 }, { 23271, 10, -4 }, { 7071, 10, -4 }, { 23271, 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, 6, 6, 7, 7, 7, 9, 10, 11, 14, 15, 16, 21, 21, 23, 25 }, aid2 { 10, 19, 12, 19, 24, 26, 8, 11, 9, 14, 8, 10, 12, 15, 13, 13, 17, 16, 17, 23, 24, 25, 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 { 455, 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 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 "2021.05.07" }, value binary '00000371E07B80000000000000000000000000000000000000003C78 81000000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC8000200001200009000040000 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 "6-(2,4-dimethylphenyl)-N-methyl-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 "2021.05.07" }, value sval "6-(2,4-dimethylphenyl)-N-methyl-2-(3-pyridinyl)-4-quinazol inamine" }, { 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 "6-(2,4-dimethylphenyl)-N-methyl-2-pyridin-3-ylquina zolin-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 "6-(2,4-dimethylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-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 "6-(2,4-dimethylphenyl)-N-methyl-2-pyridin-3-yl-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 "[6-(2,4-dimethylphenyl)-2-(3-pyridyl)quinazolin-4-yl]-meth yl-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/C22H20N4/c1-14-6-8-18(15(2)11-14)16-7-9-20-19(12- 16)22(23-3)26-21(25-20)17-5-4-10-24-13-17/h4-13H,1-3H3,(H,23,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BUZADWNHJSOPLR-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 { 48, 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 "340.16879665" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)C2=CC3=C(C=C2)N=C(N=C3NC)C4=CN=CC=C4)C" }, { 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(=C(C=C1)C2=CC3=C(C=C2)N=C(N=C3NC)C4=CN=CC=C4)C" }, { 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 "340.16879665" } }, count { heavy-atom 26, 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 } } }