PC-Compounds ::= { { id { id cid 5394245 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 22, 9, 10, 13, 7, 9, 10, 10, 13, 25, 11, 12, 9, 13, 15, 16, 23, 17, 24, 16, 17, 19, 18, 26, 27, 28, 20, 29, 30, 31, 21, 32, 22, 33, 34 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 15, rtop 18, rbottom 26, 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 }, conformers { { x { { 34782, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 75837, 10, -4 }, { 44487, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 55608, 10, -4 }, { 61808, 10, -4 }, { 68008, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 10055, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { -35, 10, -1 }, { 24067, 10, -4 }, { 16636, 10, -4 }, { 7976, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 30132, 10, -4 }, { 17284, 10, -4 }, { 2312, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 12, 14, 14, 18, 20, 21 }, aid2 { 18, 22, 11, 12, 16, 17, 16, 17, 20, 21, 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 { 52, 10, 1 } }, { 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 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 "2021.10.14" }, value binary '00000371C07B38000000000000000000000000000001200000003C40 0000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D0008208002522 00088801066CC88C263ACCF59B863928ECC533C8E9A79880000E08000000000000001000000000 000000000000000000'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 "(5Z)-5-(2-furylmethylene)-1-(p-tolyl)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 "2021.10.14" }, value sval "(5Z)-5-(2-furanylmethylidene)-1-(4-methylphenyl)-1,3-diazi nane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-(furan-2-ylmethylidene)-1-(4-methylphenyl)-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 "2021.10.14" }, value sval "(5Z)-5-(furan-2-ylmethylidene)-1-(4-methylphenyl)-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-(furan-2-ylmethylidene)-1-(4-methylphenyl)-1,3-diaz inane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-(2-furfurylidene)-1-(p-tolyl)barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12N2O4/c1-10-4-6-11(7-5-10)18-15(20)13(14(19) 17-16(18)21)9-12-3-2-8-22-12/h2-9H,1H3,(H,17,19,21)/b13-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PLGYEYUIBSSBMR-LCYFTJDESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "296.07970687" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CO3)/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 "2021.10.14" }, value fval { 796, 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 "296.07970687" } }, count { heavy-atom 22, 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 } } }