PC-Compounds ::= { { id { id cid 71540438 }, 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 }, element { 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 10, 13, 11, 20, 12, 26, 24, 40, 20, 26, 8, 10, 19, 11, 17, 12, 14, 16, 20, 21, 15, 15, 18, 23, 25, 27, 18, 28, 22, 29, 30, 31, 32, 33, 24, 34, 24, 35, 26, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 78003, 10, -4 }, { 60682, 10, -4 }, { 112923, 10, -4 }, { 25381, 10, -4 }, { 78003, 10, -4 }, { 130625, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 103984, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 103984, 10, -4 }, { 86663, 10, -4 }, { 112923, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 43083, 10, -4 }, { 86663, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 121984, 10, -4 }, { 34022, 10, -4 }, { 112808, 10, -4 }, { 121984, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 43154, 10, -4 }, { 81294, 10, -4 }, { 66882, 10, -4 }, { 60682, 10, -4 }, { 54482, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 127341, 10, -4 }, { 106608, 10, -4 }, { 112736, 10, -4 }, { 119007, 10, -4 }, { 2, 10, 0 } }, y { { 10173, 10, -4 }, { -9827, 10, -4 }, { 1052, 10, -3 }, { -10068, 10, -4 }, { -9827, 10, -4 }, { 10414, 10, -4 }, { 10173, 10, -4 }, { 5173, 10, -4 }, { -4827, 10, -4 }, { 5173, 10, -4 }, { -4827, 10, -4 }, { 5173, 10, -4 }, { 5173, 10, -4 }, { -10174, 10, -4 }, { 10173, 10, -4 }, { -9827, 10, -4 }, { 1052, 10, -3 }, { -4827, 10, -4 }, { 20173, 10, -4 }, { -4827, 10, -4 }, { -10174, 10, -4 }, { 5381, 10, -4 }, { -5035, 10, -4 }, { -5035, 10, -4 }, { -20173, 10, -4 }, { 5381, 10, -4 }, { 16373, 10, -4 }, { -16027, 10, -4 }, { 16719, 10, -4 }, { -7927, 10, -4 }, { 20173, 10, -4 }, { 26373, 10, -4 }, { 20173, 10, -4 }, { -16373, 10, -4 }, { 8502, 10, -4 }, { -8156, 10, -4 }, { -20101, 10, -4 }, { -26373, 10, -4 }, { -20245, 10, -4 }, { -6989, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 16, 17, 21, 22, 23 }, aid2 { 11, 20, 12, 26, 8, 10, 11, 17, 12, 14, 16, 20, 21, 15, 15, 18, 23, 18, 22, 24, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 678, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07838000000000000000000000000000000000000003060 81000000000000814000001A00000800000C04809800320E80000600880220D208020208002020 000888004608C80D272286311E827A20A5C0150AB90780E0AC0E20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-4-methyl-3-(4-methyl-2-oxo-chromen-7-yl)oxy-chro men-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-4-methyl-3-[(4-methyl-2-oxo-1-benzopyran-7-yl)ox y]-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-4-methyl-3-(4-methyl-2-oxochromen-7-yl)oxychrome n-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-4-methyl-3-(4-methyl-2-oxochromen-7-yl)oxychrome n-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-3-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-7-ox idanyl-chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-hydroxy-3-(2-keto-4-methyl-chromen-7-yl)oxy-4-methyl-cou marin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H14O6/c1-10-7-18(22)25-17-9-13(4-6-14(10)17)24 -19-11(2)15-5-3-12(21)8-16(15)26-20(19)23/h3-9,21H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IYPKLKSDEZNQRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.07903816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H14O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=C(C4=C(C=C(C=C4)O)OC3=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)OC2=C1C=CC(=C2)OC3=C(C4=C(C=C(C=C4)O)OC3=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 821, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.07903816" } }, count { heavy-atom 26, 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 } } }