PC-Compounds ::= { { id { id cid 441694 }, 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, 36, 37, 38, 39, 40, 41, 42 }, element { o, o, o, o, o, o, o, c, c, 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, 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, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 11, 12, 31, 19, 23, 20, 24, 18, 25, 14, 32, 22, 33, 10, 12, 11, 13, 14, 15, 16, 17, 13, 26, 21, 20, 27, 19, 28, 18, 29, 21, 22, 22, 30, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 2868, 10, -3 }, { 46497, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 81301, 10, -4 }, { 41164, 10, -4 }, { 107282, 10, -4 }, { 78201, 10, -4 }, { 75932, 10, -4 }, { 84401, 10, -4 }, { 113482, 10, -4 }, { 107282, 10, -4 }, { 101082, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -1754, 10, -4 }, { 18246, 10, -4 }, { -26754, 10, -4 }, { 3246, 10, -4 }, { -1995, 10, -4 }, { 28592, 10, -4 }, { -16754, 10, -4 }, { 3246, 10, -4 }, { 13246, 10, -4 }, { -1754, 10, -4 }, { 3246, 10, -4 }, { 13246, 10, -4 }, { 18246, 10, -4 }, { 18593, 10, -4 }, { 3246, 10, -4 }, { -11754, 10, -4 }, { -2101, 10, -4 }, { 3038, 10, -4 }, { -16754, 10, -4 }, { -1754, 10, -4 }, { 13454, 10, -4 }, { -11754, 10, -4 }, { -31754, 10, -4 }, { 13246, 10, -4 }, { 2971, 10, -4 }, { 24446, 10, -4 }, { 9446, 10, -4 }, { -14854, 10, -4 }, { -83, 10, -2 }, { 16575, 10, -4 }, { 24446, 10, -4 }, { 31754, 10, -4 }, { -22954, 10, -4 }, { -26385, 10, -4 }, { -34854, 10, -4 }, { -37123, 10, -4 }, { 13246, 10, -4 }, { 19446, 10, -4 }, { 13246, 10, -4 }, { 8352, 10, -4 }, { 605, 10, -3 }, { -241, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 9, 9, 9, 10, 10, 11, 12, 14, 15, 16, 17, 18, 19, 20 }, aid2 { 8, 11, 12, 11, 13, 14, 15, 16, 17, 13, 21, 20, 19, 18, 21, 22, 22 } } } } } }, 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 { 42, 10, 1 } }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000000000000003460 8000000000000091F400001A00000800000C048098023206C00006408802A05200020208002420 000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000 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-3,5-dimethoxy-phenyl)-7-methoxy-chromenylium- 3,5-diol" }, { 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-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyryliu m-3,5-diol" }, { 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-3,5-dimethoxyphenyl)-7-methoxychromenylium-3, 5-diol" }, { 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-3,5-dimethoxyphenyl)-7-methoxychromenylium-3, 5-diol" }, { 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-(3,5-dimethoxy-4-oxidanyl-phenyl)-7-methoxy-chromenylium -3,5-diol" }, { 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-3,5-dimethoxy-phenyl)-7-methoxy-1-benzopyryli um-3,5-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11) 7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JGPCLGHKWGCWNO-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 "345.09742788" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17O7+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)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=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)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 { 894, 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 "345.09742788" } }, count { heavy-atom 25, 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 } } }