PC-Compounds ::= { { id { id cid 441773 }, 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, 35 }, 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, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 9, 11, 29, 13, 30, 19, 22, 17, 31, 21, 32, 9, 12, 13, 10, 11, 14, 15, 16, 12, 23, 18, 17, 24, 19, 25, 20, 26, 18, 27, 21, 21, 28, 33, 34, 35 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, double, 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, 34, 35 }, conformers { { x { { 60682, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 86663, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 43154, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 28665, 10, -4 }, { 100693, 10, -4 }, { 78003, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 109353, 10, -4 }, { 74903, 10, -4 }, { 72634, 10, -4 }, { 81103, 10, -4 } }, y { { -1754, 10, -4 }, { 18246, 10, -4 }, { 28592, 10, -4 }, { -26754, 10, -4 }, { -1995, 10, -4 }, { -16754, 10, -4 }, { 13246, 10, -4 }, { 3246, 10, -4 }, { 3246, 10, -4 }, { -1754, 10, -4 }, { 13246, 10, -4 }, { 18246, 10, -4 }, { 18593, 10, -4 }, { -2101, 10, -4 }, { -11754, 10, -4 }, { 3246, 10, -4 }, { 3038, 10, -4 }, { 13454, 10, -4 }, { -16754, 10, -4 }, { -1754, 10, -4 }, { -11754, 10, -4 }, { -31754, 10, -4 }, { 24446, 10, -4 }, { -83, 10, -2 }, { -14854, 10, -4 }, { 9446, 10, -4 }, { 16575, 10, -4 }, { 1346, 10, -4 }, { 24446, 10, -4 }, { 31754, 10, -4 }, { 1084, 10, -4 }, { -13654, 10, -4 }, { -26385, 10, -4 }, { -34854, 10, -4 }, { -37123, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 9, 10, 10, 11, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 8, 9, 9, 12, 13, 11, 14, 15, 16, 12, 18, 17, 19, 20, 18, 21, 21 } } } } } }, charge 1, 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 { 378, 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 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 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 '00000371C07838000000000000000000000000000000000000003460 8000000000000091F400001A00000800000C048098023206C00006408802A05200020208002420 000888014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000 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 "2-(4-hydroxy-3-methoxy-phenyl)chromenylium-3,5,7-triol" }, { 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-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium-3,5,7-triol" }, { 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 "2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol" }, { 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 "2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol" }, { 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 "2-(3-methoxy-4-oxidanyl-phenyl)chromenylium-3,5,7-triol" }, { 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 "2-(4-hydroxy-3-methoxy-phenyl)-1-benzopyrylium-3,5,7-triol" }, { 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/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10- 12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XFDQJKDGGOEYPI-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.07121313" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H13O6+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.27" }, { 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=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)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 "COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)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 { 912, 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 "301.07121313" } }, count { heavy-atom 22, 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 } } }