PC-Compounds ::= { { id { id cid 3084605 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 16, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 14, 12, 25, 13, 26, 16, 27, 17, 28, 18, 34, 15, 22, 29, 23, 30, 11, 12, 15, 13, 16, 17, 18, 19, 18, 17, 20, 21, 22, 31, 24, 32, 23, 24, 33, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 6358, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 81282, 10, -4 }, { 63465, 10, -4 }, { 89846, 10, -4 }, { 107205, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 81282, 10, -4 }, { 81244, 10, -4 }, { 89962, 10, -4 }, { 89884, 10, -4 }, { 98564, 10, -4 }, { 98602, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98487, 10, -4 }, { 115884, 10, -4 }, { 75862, 10, -4 }, { 89985, 10, -4 }, { 103984, 10, -4 }, { 81258, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 95366, 10, -4 }, { 103844, 10, -4 }, { 101607, 10, -4 }, { 118964, 10, -4 }, { 121266, 10, -4 }, { 112805, 10, -4 } }, y { { -2693, 10, -4 }, { 27654, 10, -4 }, { -12346, 10, -4 }, { 17654, 10, -4 }, { -2346, 10, -4 }, { 17896, 10, -4 }, { 28, 10, -1 }, { -27621, 10, -4 }, { -17688, 10, -4 }, { 12654, 10, -4 }, { 2654, 10, -4 }, { 17654, 10, -4 }, { -2346, 10, -4 }, { 2446, 10, -4 }, { 18001, 10, -4 }, { 12654, 10, -4 }, { 2654, 10, -4 }, { 12862, 10, -4 }, { -2587, 10, -4 }, { -12587, 10, -4 }, { 2379, 10, -4 }, { -17621, 10, -4 }, { -12654, 10, -4 }, { -2654, 10, -4 }, { 32654, 10, -4 }, { -17346, 10, -4 }, { 12654, 10, -4 }, { 2654, 10, -4 }, { -32654, 10, -4 }, { -12721, 10, -4 }, { -15667, 10, -4 }, { 8579, 10, -4 }, { 425, 10, -4 }, { 24096, 10, -4 }, { 38023, 10, -4 }, { 35754, 10, -4 }, { 27285, 10, -4 }, { -11977, 10, -4 }, { -20446, 10, -4 }, { -22715, 10, -4 }, { 18023, 10, -4 }, { 9554, 10, -4 }, { 7285, 10, -4 }, { 8023, 10, -4 }, { 5754, 10, -4 }, { -2715, 10, -4 }, { -38011, 10, -4 }, { -35775, 10, -4 }, { -27297, 10, -4 }, { -18102, 10, -4 }, { -9642, 10, -4 }, { -734, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 10, 11, 12, 13, 14, 15, 16, 19, 19, 20, 21, 22, 23 }, aid2 { 11, 14, 11, 12, 15, 13, 16, 17, 18, 18, 17, 20, 21, 22, 24, 23, 24 } } } } } }, 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 { 636, 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 9 }, { 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 1 }, { 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 7 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 80000000000000814000001A00000800000C048098023206800006008802A05200020208002420 000888014688C80D273684351A827962A5E0150AA907CAECBCCE21000108000840004200021000 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-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chr omen-4-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 "2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-1-b enzopyran-4-one" }, { 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-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychro men-4-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 "2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychro men-4-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 "2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-oxidanyl-ch romen-4-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 "2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chr omone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14 (22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CCJBNIRSVUKABH-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 "418.12638228" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.4" }, { 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=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O) OC" }, { 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=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O) OC" }, { 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 { 102, 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 "418.12638228" } }, count { heavy-atom 30, 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 } } }