PC-Compounds ::= { { id { id cid 5281220 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 10, 16, 29, 19, 30, 21, 31, 8, 10, 11, 13, 10, 12, 15, 14, 22, 16, 23, 17, 18, 16, 24, 19, 25, 20, 26, 21, 21, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 9, ltop 1, lbottom 10, right 12, rtop 14, rbottom 22, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 60812, 10, -4 }, { 4269, 10, -3 }, { 63919, 10, -4 }, { 25369, 10, -4 }, { 76648, 10, -4 }, { 96648, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 76648, 10, -4 }, { 4269, 10, -3 }, { 81648, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 76648, 10, -4 }, { 91648, 10, -4 }, { 81648, 10, -4 }, { 96648, 10, -4 }, { 91648, 10, -4 }, { 79748, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 70448, 10, -4 }, { 94748, 10, -4 }, { 102848, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 79748, 10, -4 }, { 102848, 10, -4 } }, y { { 408, 10, -4 }, { 28455, 10, -4 }, { 26008, 10, -4 }, { -1545, 10, -4 }, { -26186, 10, -4 }, { -26186, 10, -4 }, { 13455, 10, -4 }, { 3455, 10, -4 }, { 8455, 10, -4 }, { 16502, 10, -4 }, { 18455, 10, -4 }, { 8455, 10, -4 }, { -1545, 10, -4 }, { -205, 10, -4 }, { 13455, 10, -4 }, { 3455, 10, -4 }, { -8865, 10, -4 }, { -205, 10, -4 }, { -17526, 10, -4 }, { -8865, 10, -4 }, { -17526, 10, -4 }, { 13824, 10, -4 }, { -7745, 10, -4 }, { 16555, 10, -4 }, { -8865, 10, -4 }, { 5164, 10, -4 }, { -8865, 10, -4 }, { 31555, 10, -4 }, { 1555, 10, -4 }, { -31555, 10, -4 }, { -26186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 11, 13, 14, 14, 15, 17, 18, 19, 20 }, aid2 { 8, 11, 13, 15, 16, 17, 18, 16, 19, 20, 21, 21 } } } } } }, 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 { 447, 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 6 }, { 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 4 }, { 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 1 }, { 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 '00000371C07038000000000000000000000000000001200000003060 00000000000048014000001A00000800000C048098003006800006008802A05200020208002420 000888014688C80D273686351E827961A5E01509B987C8ECBCCE20000108000840004000021000 108000000000000000'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 "(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benz ofuran-3-one" }, { 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 "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-3- benzofuranone" }, { 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 "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihyd roxy-1-benzofuran-3-one" }, { 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 "(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1- benzofuran-3-one" }, { 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 "(2Z)-2-[[3,4-bis(oxidanyl)phenyl]methylidene]-4,6-bis(oxid anyl)-1-benzofuran-3-one" }, { 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 "(2Z)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-coumaran-3 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4 -7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WBEFUVAYFSOUEA-PQMHYQBVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "286.04773803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H10O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)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=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.04773803" } }, count { heavy-atom 21, 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 } } }