PC-Compounds ::= { { id { id cid 2250116 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 8, 10, 17, 23, 13, 34, 6, 8, 9, 10, 24, 8, 10, 11, 14, 15, 12, 25, 13, 16, 17, 20, 26, 21, 27, 18, 28, 19, 19, 29, 30, 22, 31, 22, 32, 33, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 10, right 11, rtop 12, rbottom 25, 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 }, conformers { { x { { 62565, 10, -4 }, { 44964, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 67177, 10, -4 }, { 62177, 10, -4 }, { 5135, 10, -3 }, { 60486, 10, -4 }, { 77122, 10, -4 }, { 52395, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 8119, 10, -3 }, { 83, 10, -1 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 91135, 10, -4 }, { 92945, 10, -4 }, { 97012, 10, -4 }, { 25369, 10, -4 }, { 64699, 10, -4 }, { 3732, 10, -3 }, { 77545, 10, -4 }, { 80478, 10, -4 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 93656, 10, -4 }, { 96589, 10, -4 }, { 103179, 10, -4 }, { 2, 10, 0 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 } }, y { { -193, 10, -4 }, { 30292, 10, -4 }, { -21344, 10, -4 }, { -1344, 10, -4 }, { 1702, 10, -3 }, { 2568, 10, -3 }, { 13656, 10, -4 }, { 9588, 10, -4 }, { 15975, 10, -4 }, { 23601, 10, -4 }, { 8656, 10, -4 }, { -1344, 10, -4 }, { -6344, 10, -4 }, { 6839, 10, -4 }, { 24065, 10, -4 }, { -6344, 10, -4 }, { -16344, 10, -4 }, { -16344, 10, -4 }, { -21344, 10, -4 }, { 5794, 10, -4 }, { 2302, 10, -3 }, { 13884, 10, -4 }, { -31344, 10, -4 }, { 31344, 10, -4 }, { 11756, 10, -4 }, { 1823, 10, -4 }, { 29729, 10, -4 }, { -3244, 10, -4 }, { -19444, 10, -4 }, { -27544, 10, -4 }, { 13, 10, -3 }, { 28035, 10, -4 }, { 13236, 10, -4 }, { -4444, 10, -4 }, { -31344, 10, -4 }, { -37544, 10, -4 }, { -31344, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 12, 13, 14, 15, 16, 17, 18, 20, 21 }, aid2 { 14, 15, 13, 16, 17, 20, 21, 18, 19, 19, 22, 22 } } } } } }, 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 { 499, 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 2 }, { 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 3 }, { 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 '00000371C07B38000000000000000000000000000001600000003060 00000000000000014000001E00180800000C0C81980232C682620600880225525000820C002122 001AA80106ECC80D262ACEF19B84702B64C411CBF98790C0300E00000100000840000000020000 108000000000000000'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 "(4Z)-4-[(2-hydroxy-3-methoxy-phenyl)methylene]-1-phenyl-py razolidine-3,5-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 "(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpy razolidine-3,5-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 "(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-p henylpyrazolidine-3,5-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 "(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpy razolidine-3,5-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 "(4Z)-4-[(3-methoxy-2-oxidanyl-phenyl)methylidene]-1-phenyl -pyrazolidine-3,5-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 "(4Z)-4-(2-hydroxy-3-methoxy-benzylidene)-1-phenyl-pyrazoli dine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H14N2O4/c1-23-14-9-5-6-11(15(14)20)10-13-16(21 )18-19(17(13)22)12-7-3-2-4-8-12/h2-10,20H,1H3,(H,18,21)/b13-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TXTLNLORYDHQSS-RAXLEYEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 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 "310.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1O)/C=C\2/C(=O)NN(C2=O)C3=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 "2021.10.14" }, value fval { 789, 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 "310.09535693" } }, count { heavy-atom 23, 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 } } }