PC-Compounds ::= { { id { id cid 44259636 }, 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 }, element { o, o, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24 }, aid2 { 10, 11, 13, 29, 17, 24, 15, 30, 14, 21, 34, 22, 35, 23, 36, 10, 14, 15, 16, 12, 13, 19, 20, 14, 18, 17, 25, 18, 26, 22, 27, 21, 28, 23, 23, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 46497, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 81301, 10, -4 }, { 41164, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 84592, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 } }, y { { -2704, 10, -4 }, { 17296, 10, -4 }, { -2945, 10, -4 }, { 27642, 10, -4 }, { 27296, 10, -4 }, { -27704, 10, -4 }, { 2296, 10, -4 }, { -17704, 10, -4 }, { 12296, 10, -4 }, { 2296, 10, -4 }, { 2296, 10, -4 }, { -2704, 10, -4 }, { 12296, 10, -4 }, { 17296, 10, -4 }, { 17643, 10, -4 }, { -3051, 10, -4 }, { 2088, 10, -4 }, { 12504, 10, -4 }, { 2296, 10, -4 }, { -12704, 10, -4 }, { -17704, 10, -4 }, { -2704, 10, -4 }, { -12704, 10, -4 }, { 2021, 10, -4 }, { -925, 10, -3 }, { 15625, 10, -4 }, { 8496, 10, -4 }, { -15804, 10, -4 }, { 23496, 10, -4 }, { 30804, 10, -4 }, { 7402, 10, -4 }, { 51, 10, -2 }, { -336, 10, -3 }, { -30804, 10, -4 }, { 8496, 10, -4 }, { -23904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 9, 10, 11, 12, 12, 13, 15, 16, 17, 19, 20, 21, 22 }, aid2 { 10, 11, 10, 14, 15, 16, 13, 19, 20, 14, 18, 17, 18, 22, 21, 23, 23 } } } } } }, 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 { 52, 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 8 }, { 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 5 }, { 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 '00000371C0783C000000000000000000000000000000000000003060 80000000000000814000001A00000800000C048098023206800006008802A05200020208002420 000088014688C80D273686351A827961A5E01509B907C8ECBCCE20000108000840004000021000 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 "3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen- 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 "3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-1-benzo pyran-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 "3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen- 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 "3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen- 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 "7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl] chromen-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 "3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14( 12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDZXSHDKBKYQKJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "332.05321734" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "332.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)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 "COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)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 { 137, 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 "332.05321734" } }, count { heavy-atom 24, 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 } } }