PC-Compounds ::= { { id { id cid 5281257 }, 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 }, element { o, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 9, 11, 22, 10, 14, 29, 19, 33, 21, 34, 8, 10, 12, 11, 10, 13, 14, 16, 23, 15, 24, 16, 17, 18, 25, 19, 26, 20, 27, 21, 21, 28, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 10, right 13, rtop 15, rbottom 24, 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, 32, 33, 34 }, 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 }, { 4269, 10, -3 }, { 76648, 10, -4 }, { 3403, 10, -3 }, { 81648, 10, -4 }, { 3403, 10, -3 }, { 76648, 10, -4 }, { 91648, 10, -4 }, { 81648, 10, -4 }, { 96648, 10, -4 }, { 91648, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 79748, 10, -4 }, { 2866, 10, -3 }, { 70448, 10, -4 }, { 94748, 10, -4 }, { 102848, 10, -4 }, { 2, 10, 0 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 79748, 10, -4 }, { 102848, 10, -4 } }, y { { 3182, 10, -4 }, { -8771, 10, -4 }, { 28781, 10, -4 }, { 1229, 10, -4 }, { -23412, 10, -4 }, { -23412, 10, -4 }, { 16229, 10, -4 }, { 6229, 10, -4 }, { 11229, 10, -4 }, { 19276, 10, -4 }, { 1229, 10, -4 }, { 21229, 10, -4 }, { 11229, 10, -4 }, { 6229, 10, -4 }, { 2569, 10, -4 }, { 16229, 10, -4 }, { -6092, 10, -4 }, { 2569, 10, -4 }, { -14752, 10, -4 }, { -6092, 10, -4 }, { -14752, 10, -4 }, { -13771, 10, -4 }, { 27429, 10, -4 }, { 16598, 10, -4 }, { 19329, 10, -4 }, { -6092, 10, -4 }, { 7938, 10, -4 }, { -6092, 10, -4 }, { 4329, 10, -4 }, { -8402, 10, -4 }, { -16871, 10, -4 }, { -1914, 10, -3 }, { -28781, 10, -4 }, { -23412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 11, 12, 14, 15, 15, 17, 18, 19, 20 }, aid2 { 8, 12, 11, 14, 16, 16, 17, 18, 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 { 462, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371C07838000000000000000000000000000001200000003060 00000000000048014000001A00000800000C048098023206800006008802A05200020208002420 000888014688C80D273686351E827963A5E0150BB9878AECBCCE20000108000840004000021000 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]-6-hydroxy-7-methox y-benzofuran-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]-6-hydroxy-7-meth oxy-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]-6-hydroxy -7-methoxy-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]-6-hydroxy-7-meth oxy-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]-7-methoxy-6- oxidanyl-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)-6-hydroxy-7-methoxy-coum aran-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/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16 )7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PFRGTMTYWMVLMU-QPEQYQDCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 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 "300.06338810" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "300.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=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 "COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=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 { 962, 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 "300.06338810" } }, 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 } } }