PC-Compounds ::= { { id { id cid 879093 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 12, 16, 20, 11, 13, 16, 7, 8, 11, 13, 12, 16, 10, 11, 14, 13, 15, 17, 18, 22, 19, 23, 24, 25, 26, 19, 27, 28, 21, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 { { 64783, 10, -4 }, { 77674, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 61211, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 64783, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 70619, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 67889, 10, -4 }, { 80619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80781, 10, -4 }, { 90566, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 80619, 10, -4 }, { 86819, 10, -4 }, { 80619, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 80575, 10, -4 }, { 74643, 10, -4 }, { 91845, 10, -4 }, { 96633, 10, -4 }, { 89288, 10, -4 } }, y { { -13638, 10, -4 }, { 14024, 10, -4 }, { 14409, 10, -4 }, { -25591, 10, -4 }, { 19404, 10, -4 }, { -591, 10, -4 }, { -10591, 10, -4 }, { 2456, 10, -4 }, { -591, 10, -4 }, { -10591, 10, -4 }, { 4409, 10, -4 }, { -5591, 10, -4 }, { -15591, 10, -4 }, { 4756, 10, -4 }, { -15938, 10, -4 }, { 11962, 10, -4 }, { -5591, 10, -4 }, { -383, 10, -4 }, { -10799, 10, -4 }, { 23529, 10, -4 }, { 25591, 10, -4 }, { 10955, 10, -4 }, { -22137, 10, -4 }, { -11791, 10, -4 }, { -5591, 10, -4 }, { 609, 10, -4 }, { 2738, 10, -4 }, { -1392, 10, -3 }, { 29726, 10, -4 }, { 24402, 10, -4 }, { 19524, 10, -4 }, { 2687, 10, -3 }, { 31658, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 9, 9, 10, 14, 15, 18 }, aid2 { 7, 12, 7, 8, 12, 10, 14, 15, 18, 19, 19 } } } } } }, 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 { 471, 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 5 }, { 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 0 }, { 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 '00000371C07838000000000000000000000000000001200000003060 00000000000048C1C000001A00000000000C04A09802320C800004408802A0D208020208002420 000888014408C80C27368C351E823960A5E01108A987CBCEF0EE8000000000100000C000060000 300000000000000000'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 "ethyl 2-methyl-4,9-dioxo-benzo[f]benzofuran-3-carboxylate" }, { 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 "2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxylic acid ethyl ester" }, { 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 "ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate" }, { 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 "ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate" }, { 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 "ethyl 2-methyl-4,9-bis(oxidanylidene)benzo[f][1]benzofuran-3-carboxylate" }, { 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 "4,9-diketo-2-methyl-benzo[f]benzofuran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12O5/c1-3-20-16(19)11-8(2)21-15-12(11)13(17)9 -6-4-5-7-10(9)14(15)18/h4-7H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HMFXUSUJCQTNPX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 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 "284.06847348" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C" }, { 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 { 736, 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 "284.06847348" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }