PC-Compounds ::= { { id { id cid 40929196 }, 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 }, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 22 }, aid2 { 8, 21, 22, 15, 17, 7, 8, 15, 15, 17, 10, 11, 9, 16, 17, 13, 23, 14, 24, 13, 14, 19, 25, 26, 18, 27, 20, 21, 28, 29, 30, 22, 31, 32, 33 }, order { double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 17, right 16, rtop 27, rbottom 18, 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 }, conformers { { x { { 2809, 10, -3 }, { 2309, 10, -3 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 3309, 10, -3 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 22721, 10, -4 }, { 39211, 10, -4 }, { 45411, 10, -4 }, { 51611, 10, -4 }, { 42077, 10, -4 }, { 14103, 10, -4 }, { 36734, 10, -4 } }, y { { -2694, 10, -4 }, { 42694, 10, -4 }, { -2694, 10, -4 }, { 27306, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -12694, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { 2306, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { -42694, 10, -4 }, { 33184, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -30794, 10, -4 }, { 14206, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 31268, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 10, 11, 12, 12, 18, 18, 20 }, aid2 { 21, 22, 10, 11, 13, 14, 13, 14, 20, 21, 22 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 532, 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 0 }, { 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 '00000371C07B38000000000000000000000000000001200000003040 0000000000000001C000001E00000000000C08A1980233C483000440A8022D52F4008208012522 00098801066CC80C263ACCFD9B863928E4C411C8E9871080000E08000000000000001000000000 000000000000000000'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-(3-furylmethylene)-4,6-dioxo-1-(p-tolyl)pyrimidin-2 -olate" }, { 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-(3-furanylmethylidene)-1-(4-methylphenyl)-4,6-dioxo -2-pyrimidinolate" }, { 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-(furan-3-ylmethylidene)-1-(4-methylphenyl)-4 ,6-dioxopyrimidin-2-olate" }, { 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-(furan-3-ylmethylidene)-1-(4-methylphenyl)-4,6-diox opyrimidin-2-olate" }, { 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-(furan-3-ylmethylidene)-1-(4-methylphenyl)-4,6-bis( oxidanylidene)pyrimidin-2-olate" }, { 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-(3-furfurylidene)-4,6-diketo-1-(p-tolyl)pyrimidin-2 -olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12N2O4/c1-10-2-4-12(5-3-10)18-15(20)13(14(19) 17-16(18)21)8-11-6-7-22-9-11/h2-9H,1H3,(H,17,19,21)/p-1/b13-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SBMGYJWFXRUVER-MDWZMJQESA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "295.07188184" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11N2O4-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C(=O)C(=CC3=COC=C3)C(=O)N=C2[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=COC=C3)/C(=O)N=C2[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 859, 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 "295.07188184" } }, 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 } } }