PC-Compounds ::= { { id { id cid 2217708 }, 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 }, element { o, o, o, o, n, n, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 20, 23, 16, 17, 7, 9, 16, 16, 17, 30, 11, 12, 13, 14, 15, 10, 17, 18, 14, 24, 15, 25, 19, 26, 27, 28, 29, 20, 31, 32, 33, 34, 21, 22, 35, 23, 36, 37 }, order { double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 9, lbottom 17, right 18, rtop 31, rbottom 20, 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 }, conformers { { x { { 2809, 10, -3 }, { 3618, 10, -3 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 5944, 10, -3 }, { 31381, 10, -4 }, { 39305, 10, -4 }, { 4329, 10, -3 }, { 5944, 10, -3 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 22721, 10, -4 }, { 50971, 10, -4 }, { 5944, 10, -3 }, { 57171, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 } }, y { { -194, 10, -4 }, { 35684, 10, -4 }, { -194, 10, -4 }, { 29806, 10, -4 }, { -194, 10, -4 }, { 14806, 10, -4 }, { -10194, 10, -4 }, { -30194, 10, -4 }, { 4806, 10, -4 }, { 14806, 10, -4 }, { -15194, 10, -4 }, { -15194, 10, -4 }, { -40194, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { 4806, 10, -4 }, { 19806, 10, -4 }, { 19806, 10, -4 }, { -45194, 10, -4 }, { 29806, 10, -4 }, { 35684, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -12094, 10, -4 }, { -12094, 10, -4 }, { -39118, 10, -4 }, { -4602, 10, -3 }, { -28294, 10, -4 }, { -28294, 10, -4 }, { 17906, 10, -4 }, { 16706, 10, -4 }, { -50564, 10, -4 }, { -48294, 10, -4 }, { -39825, 10, -4 }, { 33768, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 8, 11, 12, 20, 21, 22 }, aid2 { 20, 23, 11, 12, 14, 15, 14, 15, 21, 22, 23 } } } } } }, 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 { 535, 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 00088801066CC88C263ACCF59B863928ECC533C8E9A79880800E08000000000000001000000000 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 "(5E)-1-(4-ethylphenyl)-5-(2-furylmethylene)hexahydropyrimi dine-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 "(5E)-1-(4-ethylphenyl)-5-(2-furanylmethylidene)-1,3-diazin ane-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 "(5E)-1-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-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 "(5E)-1-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazi nane-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 "(5E)-1-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazi nane-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 "(5E)-1-(4-ethylphenyl)-5-(2-furfurylidene)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/C17H14N2O4/c1-2-11-5-7-12(8-6-11)19-16(21)14(15(2 0)18-17(19)22)10-13-4-3-9-23-13/h3-10H,2H2,1H3,(H,18,20,22)/b14-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GBPSQHFYRBBXJD-GXDHUFHOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "310.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=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 "CCC1=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 "310.09535693" } }, count { heavy-atom 23, 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 } } }