PC-Compounds ::= { { id { id cid 70285611 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 28, 16, 29, 20, 31, 21, 32, 10, 17, 11, 17, 25, 26, 27, 25, 30, 10, 11, 13, 12, 14, 18, 19, 15, 33, 16, 34, 16, 23, 20, 35, 22, 36, 21, 22, 37, 24, 38, 25, 39, 30, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 23, ltop 17, lbottom 38, right 24, rtop 25, rbottom 39, parity same, 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, 55, 56 }, conformers { { x { { 2868, 10, -3 }, { 2868, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 71596, 10, -4 }, { 63506, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 61814, 10, -4 }, { 79027, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 56814, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 59292, 10, -4 }, { 83176, 10, -4 }, { 83635, 10, -4 }, { 74878, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 50648, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 } }, y { { -356, 10, -3 }, { 16923, 10, -4 }, { -33318, 10, -4 }, { -43318, 10, -4 }, { 1682, 10, -4 }, { 16682, 10, -4 }, { 41627, 10, -4 }, { 27614, 10, -4 }, { 1682, 10, -4 }, { -3318, 10, -4 }, { 11682, 10, -4 }, { -13318, 10, -4 }, { -3665, 10, -4 }, { 17028, 10, -4 }, { 1474, 10, -4 }, { 1189, 10, -3 }, { 11682, 10, -4 }, { -18318, 10, -4 }, { -18318, 10, -4 }, { -28318, 10, -4 }, { -33318, 10, -4 }, { -28318, 10, -4 }, { 16682, 10, -4 }, { 26682, 10, -4 }, { 31682, 10, -4 }, { 43706, 10, -4 }, { 48318, 10, -4 }, { 1407, 10, -4 }, { 26923, 10, -4 }, { 35046, 10, -4 }, { -43318, 10, -4 }, { -48318, 10, -4 }, { -9864, 10, -4 }, { 23228, 10, -4 }, { -15218, 10, -4 }, { -15218, 10, -4 }, { -31418, 10, -4 }, { 13582, 10, -4 }, { 29782, 10, -4 }, { 4937, 10, -3 }, { 43711, 10, -4 }, { 52467, 10, -4 }, { 52926, 10, -4 }, { 6788, 10, -4 }, { 4486, 10, -4 }, { -3974, 10, -4 }, { 26899, 10, -4 }, { 33123, 10, -4 }, { 26947, 10, -4 }, { 34398, 10, -4 }, { -43318, 10, -4 }, { -49518, 10, -4 }, { -43318, 10, -4 }, { -53688, 10, -4 }, { -51418, 10, -4 }, { -42949, 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 }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 14, 15, 18, 19, 20, 21, 26 }, aid2 { 10, 17, 11, 17, 25, 26, 25, 30, 10, 11, 13, 14, 18, 19, 15, 16, 16, 20, 22, 21, 22, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 623, 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 7 }, { 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 0 }, { 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 '00000371E07BB8000000000000000000000000000001600000003C60 80000000000000B1FC00001E00000000000C0CC19F063FD6F70C1400A0033667640082882D3132 A009D8203EFC988D6EA2C4F9DB94342A6EC01BCAE827B0D0F30E20400102000240004080020400 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-methylim idazol-2-yl)vinyl]quinazoline" }, { 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-methyl-2 -imidazolyl)ethenyl]quinazoline" }, { 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-m ethylimidazol-2-yl)ethenyl]quinazoline" }, { 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-methylim idazol-2-yl)ethenyl]quinazoline" }, { 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-methylim idazol-2-yl)ethenyl]quinazoline" }, { 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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(Z)-2-(1-methylim idazol-2-yl)vinyl]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H24N4O4/c1-28-11-10-25-23(28)9-8-22-26-17-14-2 1(32-5)20(31-4)13-16(17)24(27-22)15-6-7-18(29-2)19(12-15)30-3/h6-14H,1-5H3/b9- 8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NAAPSVINOJBHLX-HJWRWDBZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "432.17975526" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=CN=C1C=CC2=NC3=CC(=C(C=C3C(=N2)C4=CC(=C(C=C4)OC)OC)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=CN=C1/C=C\C2=NC3=CC(=C(C=C3C(=N2)C4=CC(=C(C=C4)OC)OC) OC)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 { 805, 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 "432.17975526" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }