PC-Compounds ::= { { id { id cid 22997401 }, 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 }, element { cl, o, 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, 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, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 25, 11, 12, 18, 26, 19, 27, 8, 9, 10, 10, 16, 14, 16, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 14, 15, 17, 18, 36, 20, 19, 37, 19, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47 }, order { 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, 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 }, conformers { { x { { 107282, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 325, 10, -2 }, { -325, 10, -2 }, { -2742, 10, -4 }, { 17742, 10, -4 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { 125, 10, -2 }, { 17847, 10, -4 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 2225, 10, -4 }, { 27741, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { 63, 10, -2 }, { 306, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { 7606, 10, -4 }, { 5304, 10, -4 }, { -3156, 10, -4 }, { 27718, 10, -4 }, { 33941, 10, -4 }, { 27765, 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, 10, 13, 13, 14, 15, 17, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 10, 16, 14, 16, 13, 14, 15, 17, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 471, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000000000000003C78 81000000000000B1F400001E02000000000C0EE19F2633F6F7081400A003266264008288292127 A00998203EEE988F2EA2C5FBDB87342A6EC01BDAE827B0D0130E24400102000240004880020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpho line" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]morphol ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]morphol ine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]morphol ine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpho line" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpho line" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20ClN3O3/c1-25-17-11-15-16(12-18(17)26-2)22-1 9(13-3-5-14(21)6-4-13)23-20(15)24-7-9-27-10-8-24/h3-6,11-12H,7-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HZVUUGCFAZTRNN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.1193192" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCOCC4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCOCC4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 567, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.1193192" } }, count { heavy-atom 27, 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 } } }