PC-Compounds ::= { { id { id cid 4871 }, 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, 53, 54, 55 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30 }, aid2 { 7, 8, 11, 22, 15, 44, 19, 29, 54, 31, 55, 12, 16, 17, 9, 10, 11, 14, 15, 18, 13, 14, 32, 15, 19, 33, 34, 35, 36, 37, 38, 39, 21, 40, 41, 20, 22, 23, 24, 42, 43, 25, 26, 27, 28, 29, 45, 30, 46, 47, 48, 49, 50, 51, 52, 31, 31, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 53, 54, 55 }, conformers { { x { { 99085, 10, -4 }, { 63725, 10, -4 }, { 81325, 10, -4 }, { 63841, 10, -4 }, { 20024, 10, -4 }, { 20101, 10, -4 }, { 99166, 10, -4 }, { 89985, 10, -4 }, { 81325, 10, -4 }, { 89985, 10, -4 }, { 72665, 10, -4 }, { 90145, 10, -4 }, { 72665, 10, -4 }, { 81164, 10, -4 }, { 81325, 10, -4 }, { 104199, 10, -4 }, { 109165, 10, -4 }, { 98646, 10, -4 }, { 63725, 10, -4 }, { 54665, 10, -4 }, { 98646, 10, -4 }, { 54665, 10, -4 }, { 46024, 10, -4 }, { 107306, 10, -4 }, { 37344, 10, -4 }, { 46062, 10, -4 }, { 107306, 10, -4 }, { 115966, 10, -4 }, { 28703, 10, -4 }, { 37421, 10, -4 }, { 28742, 10, -4 }, { 90121, 10, -4 }, { 7576, 10, -3 }, { 109556, 10, -4 }, { 10732, 10, -3 }, { 98842, 10, -4 }, { 109142, 10, -4 }, { 115365, 10, -4 }, { 109189, 10, -4 }, { 104751, 10, -4 }, { 100766, 10, -4 }, { 93276, 10, -4 }, { 49307, 10, -4 }, { 86694, 10, -4 }, { 3732, 10, -3 }, { 51444, 10, -4 }, { 101106, 10, -4 }, { 107306, 10, -4 }, { 113506, 10, -4 }, { 119066, 10, -4 }, { 121335, 10, -4 }, { 112866, 10, -4 }, { 37445, 10, -4 }, { 2, 10, 0 }, { 20125, 10, -4 } }, y { { 13006, 10, -4 }, { 13284, 10, -4 }, { -17063, 10, -4 }, { -17409, 10, -4 }, { -2404, 10, -4 }, { -22404, 10, -4 }, { 23422, 10, -4 }, { 7937, 10, -4 }, { 12937, 10, -4 }, { -2063, 10, -4 }, { 7937, 10, -4 }, { 2863, 10, -3 }, { -2063, 10, -4 }, { 23352, 10, -4 }, { -7063, 10, -4 }, { 32063, 10, -4 }, { 23383, 10, -4 }, { -7063, 10, -4 }, { -7409, 10, -4 }, { -2271, 10, -4 }, { -17063, 10, -4 }, { 8145, 10, -4 }, { -7304, 10, -4 }, { -22063, 10, -4 }, { -2338, 10, -4 }, { -17304, 10, -4 }, { -32063, 10, -4 }, { -17063, 10, -4 }, { -7371, 10, -4 }, { -22338, 10, -4 }, { -17371, 10, -4 }, { 3483, 10, -3 }, { 2639, 10, -3 }, { 28942, 10, -4 }, { 3742, 10, -3 }, { 35183, 10, -4 }, { 17183, 10, -4 }, { 23359, 10, -4 }, { 29583, 10, -4 }, { -8139, 10, -4 }, { -1237, 10, -4 }, { -20163, 10, -4 }, { 11266, 10, -4 }, { -20163, 10, -4 }, { 3862, 10, -4 }, { -20383, 10, -4 }, { -32063, 10, -4 }, { -38263, 10, -4 }, { -32063, 10, -4 }, { -22432, 10, -4 }, { -13963, 10, -4 }, { -11693, 10, -4 }, { -28537, 10, -4 }, { 3796, 10, -4 }, { -28604, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 10, 11, 13, 13, 19, 20, 23, 23, 25, 26, 29, 30 }, aid2 { 11, 22, 9, 10, 11, 15, 13, 15, 19, 20, 22, 25, 26, 29, 30, 31, 31 } } } } } }, 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 { 792, 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 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 3 }, { 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 '00000371E07838000000000000000000000000000000000000003060 81000000000000814000001A00000800000C44A098023206800006008802A05200000208002420 000888010688C80D273686351A827961A5E01509B98788ECFCCE20000308000840004000061000 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-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl but-2-enyl)pyrano[2,3-h]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-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl but-2-enyl)-4-pyrano[2,3-h][1]benzopyranone" }, { 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-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl but-2-enyl)pyrano[2,3-h]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-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl but-2-enyl)pyrano[2,3-h]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 "3-[3,4-bis(oxidanyl)phenyl]-8,8-dimethyl-6-(3-methylbut-2- enyl)-5-oxidanyl-pyrano[2,3-h]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-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl but-2-enyl)pyrano[2,3-h]chromen-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8- 18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2, 1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GHCZYXUOYFOXIP-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 { 55, 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 "420.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC( O2)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC( O2)(C)C)C" }, { 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 { 962, 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 "420.15728848" } }, count { heavy-atom 31, 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 } } }