PC-Compounds ::= { { id { id cid 54716633 }, 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 }, element { o, o, o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 40, 10, 14, 22, 6, 10, 11, 7, 12, 9, 13, 9, 10, 14, 18, 19, 15, 32, 16, 33, 17, 16, 34, 35, 22, 36, 37, 20, 38, 21, 39, 23, 41, 23, 42, 24, 43, 25, 44, 26, 45, 27, 28, 29, 46, 30, 47, 31, 48, 31, 49, 50 }, order { single, single, double, double, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 24, ltop 22, lbottom 44, right 25, rtop 26, rbottom 45, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 41291, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 4666, 10, -3 }, { 67272, 10, -4 }, { 86671, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 } }, y { { 5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25347, 10, -4 }, { -4653, 10, -4 }, { -5, 10, -1 }, { -20208, 10, -4 }, { -9792, 10, -4 }, { 5, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 1, 10, 0 }, { -55, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -31546, 10, -4 }, { 1546, 10, -4 }, { -23329, 10, -4 }, { -6671, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -369, 10, -2 }, { -369, 10, -2 }, { 81, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 }, { 231, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 13, 15, 18, 19, 20, 21, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 6, 10, 7, 12, 9, 13, 9, 10, 18, 19, 15, 16, 16, 20, 21, 23, 23, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 755, 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 4 }, { 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 1 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 C1000000000000815000001E00000800000C0C81980030C0830002008802A55250008200002122 00088801006CC808267AC8919184700866C401C8D98798CB202E00000000000200000000000000 040000000000000000'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 "1-(4-hydroxy-2-oxo-1-phenyl-3-quinolyl)-5-phenyl-pent-4-en e-1,3-dione" }, { 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 "1-(4-hydroxy-2-oxo-1-phenyl-3-quinolinyl)-5-phenyl-4-pente ne-1,3-dione" }, { 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 "1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-5-phenylpent-4-e ne-1,3-dione" }, { 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 "1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-5-phenylpent-4-e ne-1,3-dione" }, { 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 "1-(4-oxidanyl-2-oxidanylidene-1-phenyl-quinolin-3-yl)-5-ph enyl-pent-4-ene-1,3-dione" }, { 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 "1-(4-hydroxy-2-keto-1-phenyl-3-quinolyl)-5-phenyl-pent-4-e ne-1,3-dione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H19NO4/c28-20(16-15-18-9-3-1-4-10-18)17-23(29) 24-25(30)21-13-7-8-14-22(21)27(26(24)31)19-11-5-2-6-12-19/h1-16,30H,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AIPIGXGZRHCDOY-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 { 48, 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 "409.13140809" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H19NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C=CC(=O)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC =C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C=CC(=O)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC =C4)O" }, { 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 { 747, 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 "409.13140809" } }, count { heavy-atom 31, 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 } } }