PC-Compounds ::= { { id { id cid 68969808 }, 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 }, element { br, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 15, 29, 16, 30, 9, 12, 33, 8, 13, 10, 13, 8, 10, 11, 9, 31, 32, 14, 15, 34, 17, 35, 36, 18, 16, 37, 16, 19, 20, 21, 22, 23, 38, 24, 39, 25, 40, 26, 41, 27, 42, 27, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 98602, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 37773, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 95312, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 } }, y { { 4, 10, 0 }, { 4758, 10, -4 }, { 25242, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 4653, 10, -4 }, { -2, 10, 0 }, { 2, 10, 0 }, { 25347, 10, -4 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { -25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { -5241, 10, -4 }, { 35241, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -69, 10, -2 }, { -1546, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 31546, 10, -4 }, { -138, 10, -2 }, { -381, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { -219, 10, -2 }, { -462, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { -381, 10, -2 }, { -5265, 10, -4 }, { -11441, 10, -4 }, { -5218, 10, -4 }, { 35218, 10, -4 }, { 41441, 10, -4 }, { 35265, 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, 7, 10, 11, 14, 15, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 8, 13, 10, 13, 8, 10, 11, 14, 15, 16, 16, 19, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 28 } } } } } }, 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 { 511, 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 5 }, { 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 7 }, { 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 '00000371E07B30000010000000000000000000000000000000003C60 C1000000000000B1F400001E0050000001AC0CC19F0633D6F6C81400A003266264008288292122 A40998A03EECB88D6EA2C4F9DB94342A6EC01BCAEA37B0D0B30E22400102000240004480020400 048000000000000000'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 "N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl ]-1-phenyl-methanamine" }, { 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 "N-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]methyl] -1-phenylmethanamine" }, { 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 "N-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl] methyl]-1-phenylmethanamine" }, { 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 "N-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]methyl] -1-phenylmethanamine" }, { 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 "N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl ]-1-phenyl-methanamine" }, { 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 "benzyl-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]m ethyl]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/C24H22BrN3O2/c1-29-22-12-19-20(13-23(22)30-2)27-2 4(17-8-10-18(25)11-9-17)28-21(19)15-26-14-16-6-4-3-5-7-16/h3-13,26H,14-15H2,1- 2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZGQNCLLZXUGMER-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 { 47, 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 "463.08954" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22BrN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4) OC" }, { 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 { 563, 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 "463.08954" } }, count { heavy-atom 30, 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 } } }