PC-Compounds ::= { { id { id cid 6538527 }, 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 }, 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, c, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 21, 10, 16, 19, 7, 10, 16, 16, 19, 31, 11, 15, 10, 14, 19, 11, 13, 22, 26, 14, 18, 20, 17, 23, 27, 17, 28, 29, 24, 21, 30, 25, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 19, right 14, rtop 27, rbottom 12, 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, 41, 42, 43 }, 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 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 63582, 10, -4 }, { 63582, 10, -4 }, { 63582, 10, -4 }, { 29511, 10, -4 }, { 54921, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 2, 10, 0 }, { 48479, 10, -4 }, { 40892, 10, -4 }, { 32231, 10, -4 }, { 68951, 10, -4 }, { 68951, 10, -4 }, { 51588, 10, -4 }, { 68951, 10, -4 }, { 34501, 10, -4 }, { 32231, 10, -4 }, { 40701, 10, -4 }, { 48721, 10, -4 }, { 54921, 10, -4 }, { 61121, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 53494, 10, -4 }, { 52123, 10, -4 }, { 43463, 10, -4 } }, y { { 38649, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { 23261, 10, -4 }, { -6739, 10, -4 }, { 8261, 10, -4 }, { -16739, 10, -4 }, { 8261, 10, -4 }, { -31739, 10, -4 }, { -1739, 10, -4 }, { -21739, 10, -4 }, { 23261, 10, -4 }, { -36739, 10, -4 }, { 13261, 10, -4 }, { -21739, 10, -4 }, { -1739, 10, -4 }, { -31739, 10, -4 }, { 29139, 10, -4 }, { 13261, 10, -4 }, { 29139, 10, -4 }, { 38649, 10, -4 }, { -36739, 10, -4 }, { -46739, 10, -4 }, { 26048, 10, -4 }, { 46739, 10, -4 }, { -18639, 10, -4 }, { 10161, 10, -4 }, { -18639, 10, -4 }, { -34839, 10, -4 }, { 27223, 10, -4 }, { 11361, 10, -4 }, { -3137, 10, -3 }, { -39839, 10, -4 }, { -42109, 10, -4 }, { -46739, 10, -4 }, { -52939, 10, -4 }, { -46739, 10, -4 }, { 31945, 10, -4 }, { 24132, 10, -4 }, { 20152, 10, -4 }, { 43095, 10, -4 }, { 51755, 10, -4 }, { 50384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 12, 12, 13, 15, 20 }, aid2 { 18, 21, 11, 15, 11, 13, 18, 20, 17, 17, 21 } } } } } }, 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 { 615, 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 00088801066CC88C263ACCF59B863928ECC533C8E9A79880800E88000040001000001000008000 200000000000000000'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-(3,4-dimethylph enyl)hexahydropyrimidine-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-(3,4-dimeth ylphenyl)-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-(3,4 -dimethylphenyl)-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-(3,4-dimeth ylphenyl)-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-(3,4-dimeth ylphenyl)-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-(3,4-dimethylph enyl)barbituric 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/C19H18N2O4/c1-10-5-6-15(7-11(10)2)21-18(23)16(17( 22)20-19(21)24)9-14-8-12(3)25-13(14)4/h5-9H,1-4H3,(H,20,22,24)/b16-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ADYQCJQRCGXTNU-CXUHLZMHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "338.12665706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)N2C(=O)C(=CC3=C(OC(=C3)C)C)C(=O)NC2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)N2C(=O)/C(=C/C3=C(OC(=C3)C)C)/C(=O)NC2=O)C" }, { 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 "338.12665706" } }, count { heavy-atom 25, 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 } } }