PC-Compounds ::= { { id { id cid 38353904 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 9, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 7, 8, 13, 23, 13, 7, 8, 9, 7, 10, 11, 10, 12, 13, 15, 16, 17, 18, 14, 19, 20, 21, 22 }, order { double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 13, right 12, rtop 14, rbottom 19, 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 }, conformers { { x { { 55202, 10, -4 }, { 2, 10, 0 }, { 2894, 10, -3 }, { 2028, 10, -3 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 45691, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 32601, 10, -4 }, { 48479, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 54921, 10, -4 }, { 28956, 10, -4 }, { 53494, 10, -4 }, { 52123, 10, -4 }, { 43463, 10, -4 }, { 46261, 10, -4 }, { 58021, 10, -4 }, { 60291, 10, -4 }, { 51821, 10, -4 }, { 23571, 10, -4 } }, y { { 5098, 10, -4 }, { 5098, 10, -4 }, { -22689, 10, -4 }, { -7689, 10, -4 }, { 2311, 10, -4 }, { 17699, 10, -4 }, { 8189, 10, -4 }, { 8189, 10, -4 }, { -7689, 10, -4 }, { 17699, 10, -4 }, { 25789, 10, -4 }, { -12689, 10, -4 }, { -12689, 10, -4 }, { -7689, 10, -4 }, { 22715, 10, -4 }, { 22145, 10, -4 }, { 30805, 10, -4 }, { 29434, 10, -4 }, { -18889, 10, -4 }, { -13059, 10, -4 }, { -4589, 10, -4 }, { -232, 10, -3 }, { -25789, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 378, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07238000000000000000000000000000001000000000000 00000000000000000000001E00000800000C08818000020803000200880225D258008000000002 000008018000400204000001200410000004209011800000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-(3-methyl-2,5-dioxo-pyrrol-1-yl)but-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-(3-methyl-2,5-dioxo-1-pyrrolyl)-2-butenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-[3-methyl-2,5-bis(oxidanylidene)pyrrol-1-yl]but-2-en oic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-2-citraconimidobut-2-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4 H,1-2H3,(H,13,14)/b6-3-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NFDKQFGUQFNACT-UTCJRWHESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 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 "195.05315777" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H9NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "195.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=C(C(=O)O)N1C(=O)C=C(C1=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C=C(/C(=O)O)\N1C(=O)C=C(C1=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 747, 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 "195.05315777" } }, count { heavy-atom 14, 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 } } }