PC-Compounds ::= { { id { id cid 1911771 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 10, 14, 21, 24, 7, 8, 10, 10, 14, 29, 11, 12, 9, 14, 17, 15, 25, 16, 26, 15, 16, 18, 27, 28, 19, 30, 31, 32, 33, 20, 34, 21, 35, 22, 23, 36, 24, 37, 38 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 9, ltop 8, lbottom 14, right 17, rtop 19, rbottom 30, parity same, type planar }, planar { left 19, ltop 17, lbottom 34, right 20, rtop 35, rbottom 21, 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 }, conformers { { x { { 61808, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 34782, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 93158, 10, -4 }, { 65098, 10, -4 }, { 93158, 10, -4 }, { 65098, 10, -4 }, { 93158, 10, -4 }, { 61808, 10, -4 }, { 72928, 10, -4 }, { 79128, 10, -4 }, { 85328, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 10055, 10, -4 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 16636, 10, -4 }, { 7976, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 138, 10, -2 }, { 312, 10, -2 }, { 30132, 10, -4 }, { 17284, 10, -4 }, { 2312, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 11, 12, 13, 13, 21, 22, 23 }, aid2 { 21, 24, 11, 12, 15, 16, 15, 16, 22, 23, 24 } } } } } }, 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 { 588, 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 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 '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-[(E)-3-(2-furyl)prop-2-enylidene]-1-(p-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 "2021.10.14" }, value sval "(5Z)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-1-(4-methylphen yl)-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 "2021.10.14" }, value sval "(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]- 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-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphe nyl)-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 "2021.10.14" }, value sval "(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphe nyl)-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 "2021.10.14" }, value sval "(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-1-(p-tolyl)barbit uric 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/C18H14N2O4/c1-12-7-9-13(10-8-12)20-17(22)15(16(21 )19-18(20)23)6-2-4-14-5-3-11-24-14/h2-11H,1H3,(H,19,21,23)/b4-2+,15-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KAAOWFYJWYUWIZ-RPGBBNPCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "322.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "322.3" }, { 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(=CC=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\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 "322.09535693" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }