PC-Compounds ::= { { id { id cid 690389 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17 }, aid2 { 12, 17, 8, 9, 13, 8, 13, 19, 9, 13, 20, 8, 9, 10, 11, 18, 14, 21, 14, 15, 22, 16, 23, 17, 24, 25 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 10, lbottom 21, right 14, rtop 22, 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 }, conformers { { x { { 3618, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 71391, 10, -4 }, { 54071, 10, -4 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 62731, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 31381, 10, -4 }, { 54071, 10, -4 }, { 681, 10, -2 }, { 4212, 10, -3 }, { 22721, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 } }, y { { 23784, 10, -4 }, { -27094, 10, -4 }, { 2906, 10, -4 }, { -27094, 10, -4 }, { -27094, 10, -4 }, { -12094, 10, -4 }, { -12094, 10, -4 }, { -22094, 10, -4 }, { -7094, 10, -4 }, { -7094, 10, -4 }, { 2906, 10, -4 }, { 17906, 10, -4 }, { -22094, 10, -4 }, { 7906, 10, -4 }, { 23784, 10, -4 }, { 33294, 10, -4 }, { 33294, 10, -4 }, { -10194, 10, -4 }, { -33294, 10, -4 }, { -8994, 10, -4 }, { 6006, 10, -4 }, { 4806, 10, -4 }, { 21868, 10, -4 }, { 3831, 10, -3 }, { 3831, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 15, 16 }, aid2 { 12, 17, 15, 16, 17 } } } } } }, 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 { 403, 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 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 '00000371C07338000000000000000000000000000001200000002C00 00000000000000018000001E00100000000C04A19002310482C004408802A95290008208002420 000888010608C88C263A8C751A861920ACC53308A9868800000000000000000000000000000000 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 "5-[(E)-3-(2-furyl)prop-2-enylidene]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 "5-[(E)-3-(2-furanyl)prop-2-enylidene]-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 "5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinan e-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 "5-[(E)-3-(furan-2-yl)prop-2-enylidene]-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 "5-[(E)-3-(furan-2-yl)prop-2-enylidene]-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 "5-[(E)-3-(2-furyl)prop-2-enylidene]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/C11H8N2O4/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2 -6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRGJOMANJQAXIH-HNQUOIGGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 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 "232.04840674" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H8N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=COC(=C1)C=CC=C2C(=O)NC(=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 "C1=COC(=C1)/C=C/C=C2C(=O)NC(=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 { 884, 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 "232.04840674" } }, count { heavy-atom 17, 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 } } }