PC-Compounds ::= { { id { id cid 6538525 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 13, 18, 10, 14, 15, 7, 10, 14, 14, 15, 28, 12, 17, 10, 11, 15, 11, 13, 16, 25, 19, 20, 22, 18, 26, 21, 27, 24, 23, 29, 30, 31, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 15, right 11, rtop 25, rbottom 9, parity opposite, 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 }, conformers { { x { { 32601, 10, -4 }, { 37601, 10, -4 }, { 72242, 10, -4 }, { 54921, 10, -4 }, { 54921, 10, -4 }, { 63582, 10, -4 }, { 54921, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 29511, 10, -4 }, { 63582, 10, -4 }, { 54921, 10, -4 }, { 45691, 10, -4 }, { 63582, 10, -4 }, { 42601, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 63582, 10, -4 }, { 2, 10, 0 }, { 54921, 10, -4 }, { 48479, 10, -4 }, { 32231, 10, -4 }, { 51588, 10, -4 }, { 68951, 10, -4 }, { 68951, 10, -4 }, { 40892, 10, -4 }, { 40701, 10, -4 }, { 32231, 10, -4 }, { 34501, 10, -4 }, { 68951, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 54921, 10, -4 }, { 53494, 10, -4 }, { 52123, 10, -4 }, { 43463, 10, -4 } }, y { { 33649, 10, -4 }, { -11739, 10, -4 }, { -11739, 10, -4 }, { 18261, 10, -4 }, { -11739, 10, -4 }, { 3261, 10, -4 }, { -21739, 10, -4 }, { 3261, 10, -4 }, { 18261, 10, -4 }, { -6739, 10, -4 }, { 8261, 10, -4 }, { -26739, 10, -4 }, { 24139, 10, -4 }, { -6739, 10, -4 }, { 8261, 10, -4 }, { 24139, 10, -4 }, { -26739, 10, -4 }, { 33649, 10, -4 }, { -36739, 10, -4 }, { -21739, 10, -4 }, { -36739, 10, -4 }, { 21048, 10, -4 }, { -41739, 10, -4 }, { 41739, 10, -4 }, { 5161, 10, -4 }, { 22223, 10, -4 }, { -23639, 10, -4 }, { 6361, 10, -4 }, { -39839, 10, -4 }, { -1637, 10, -3 }, { -18639, 10, -4 }, { -27109, 10, -4 }, { -39839, 10, -4 }, { 26945, 10, -4 }, { 19132, 10, -4 }, { 15152, 10, -4 }, { -47939, 10, -4 }, { 38095, 10, -4 }, { 46755, 10, -4 }, { 45384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 12, 16, 17, 19, 21 }, aid2 { 13, 18, 12, 17, 13, 16, 19, 18, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 586, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371E07B38000000000000000000000000000001200000003C40 0000000000000001C000001E00100000000C0C81980033C483C004408802A55250008208002522 00088801066CC88C263ACCF59B863928ECC533C8E9A79880000E00000000000200000000000000 040000000000000000'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 "(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(o-tolyl)hexahy dropyrimidine-2,4,6-trione" }, { 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 "(5E)-5-[(2,5-dimethyl-3-furanyl)methylidene]-1-(2-methylph enyl)-1,3-diazinane-2,4,6-trione" }, { 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 "(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-m ethylphenyl)-1,3-diazinane-2,4,6-trione" }, { 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 "(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-methylph enyl)-1,3-diazinane-2,4,6-trione" }, { 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 "(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(2-methylph enyl)-1,3-diazinane-2,4,6-trione" }, { 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 "(5E)-5-[(2,5-dimethyl-3-furyl)methylene]-1-(o-tolyl)barbit uric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N2O4/c1-10-6-4-5-7-15(10)20-17(22)14(16(21) 19-18(20)23)9-13-8-11(2)24-12(13)3/h4-9H,1-3H3,(H,19,21,23)/b14-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWDXYMDHRZXLTL-NTEUORMPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "324.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 796, 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 "324.11100700" } }, count { heavy-atom 24, 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 } } }