PC-Compounds ::= { { id { id cid 68863376 }, 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, 57, 58, 59, 60 }, element { br, o, o, 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, h, h, h, h, h, h, h, 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, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 22, 29, 23, 31, 11, 12, 14, 13, 15, 43, 16, 20, 18, 20, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 44, 45, 46, 16, 47, 48, 17, 18, 19, 21, 22, 49, 24, 23, 50, 23, 25, 26, 27, 51, 28, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 98602, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 20038, 10, -4 }, { 89942, 10, -4 }, { 20038, 10, -4 }, { 67252, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 66516, 10, -4 }, { 70501, 10, -4 }, { 96048, 10, -4 }, { 92063, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 69331, 10, -4 }, { 95502, 10, -4 }, { 103972, 10, -4 }, { 101703, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 95312, 10, -4 }, { 81282, 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 }, { -35, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 2, 10, 0 }, { 25347, 10, -4 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -5241, 10, -4 }, { 35, 10, -1 }, { 35241, 10, -4 }, { -281, 10, -2 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -69, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 462, 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 }, aid1 { 6, 6, 7, 7, 16, 17, 17, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 16, 20, 18, 20, 17, 18, 19, 21, 22, 23, 23, 25, 26, 27, 28, 30, 30 } } } } } }, 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 { 54, 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 "2021.05.07" }, value ival 6 }, { 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 '00000371E07BB0000010000000000000000000000000000000003C78 81000000000000B1F400001E0050000001AD0CC19F0633D6F7C81400A003266264008288292122 A40998A03EECB88D6EA2C4F9DB94342A6ED01BCAEA37B0D0B30E22400102000240004480020400 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-(1-methyl-4-piperidyl)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-(1-methyl-4-piperidinyl)methanamine" }, { 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-(1-methylpiperidin-4-yl)methanamine" }, { 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-(1-methylpiperidin-4-yl)methanamine" }, { 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-(1-methylpiperidin-4-yl)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 "[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl-[( 1-methyl-4-piperidyl)methyl]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/C24H29BrN4O2/c1-29-10-8-16(9-11-29)14-26-15-21-19 -12-22(30-2)23(31-3)13-20(19)27-24(28-21)17-4-6-18(25)7-5-17/h4-7,12-13,16,26H ,8-11,14-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FMEUQPBSUZUWMV-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.14739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29BrN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)CNCC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)CNCC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br" }, { 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 { 595, 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 "484.14739" } }, 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 } } }