PC-Compounds ::= { { id { id cid 69150096 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 22, 15, 23, 7, 10, 33, 8, 17, 18, 10, 16, 11, 16, 8, 29, 30, 31, 32, 10, 11, 12, 13, 14, 34, 15, 35, 15, 19, 36, 37, 38, 39, 40, 41, 20, 42, 21, 43, 24, 25, 44, 45, 46, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 42, right 20, rtop 21, rbottom 43, parity any, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 57856, 10, -4 }, { 61841, 10, -4 }, { 49932, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 66422, 10, -4 }, { 72622, 10, -4 }, { 78822, 10, -4 }, { 84382, 10, -4 }, { 86651, 10, -4 }, { 78182, 10, -4 }, { 77991, 10, -4 }, { 67252, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 103972, 10, -4 }, { 103972, 10, -4 } }, y { { -5242, 10, -4 }, { 15241, 10, -4 }, { -15, 10, -1 }, { -35, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5347, 10, -4 }, { 15347, 10, -4 }, { -208, 10, -4 }, { 10208, 10, -4 }, { 1, 10, 0 }, { -45, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { -15241, 10, -4 }, { 25241, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -181, 10, -2 }, { -11546, 10, -4 }, { 21546, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { -35369, 10, -4 }, { -269, 10, -2 }, { -24631, 10, -4 }, { 119, 10, -2 }, { 281, 10, -2 }, { -15265, 10, -4 }, { -21441, 10, -4 }, { -15218, 10, -4 }, { 25218, 10, -4 }, { 31441, 10, -4 }, { 25265, 10, -4 }, { 431, 10, -2 }, { 188, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 9, 11, 12, 13, 14, 19, 21, 21, 24, 25, 26, 27 }, aid2 { 10, 16, 11, 16, 10, 11, 12, 13, 14, 15, 15, 20, 24, 25, 26, 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 { 481, 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 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122 A00998A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0130E20400102000240004080020400 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-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N',N '-dimethyl-ethane-1,2-diamine" }, { 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-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N',N '-dimethylethane-1,2-diamine" }, { 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-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl ]-N',N'-dimethylethane-1,2-diamine" }, { 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-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N '-dimethylethane-1,2-diamine" }, { 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-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N '-dimethyl-ethane-1,2-diamine" }, { 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-[(6,7-dimethoxy-2-styryl-quinazolin-4-yl)amino]ethyl-dim 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/C22H26N4O2/c1-26(2)13-12-23-22-17-14-19(27-3)20(2 8-4)15-18(17)24-21(25-22)11-10-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,2 3,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOGOLYQUNCWFJD-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 { 41, 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 "378.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3" }, { 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 "378.20557608" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }