PC-Compounds ::= { { id { id cid 135728 }, 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 }, element { o, 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, c, c, c, 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, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 24, 25, 26, 27, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 13, 28, 20, 22, 15, 50, 25, 51, 27, 52, 22, 31, 53, 28, 34, 54, 34, 12, 15, 22, 14, 24, 14, 17, 35, 17, 19, 27, 28, 36, 21, 23, 30, 29, 33, 23, 26, 25, 34, 37, 38, 39, 40, 26, 41, 32, 31, 42, 43, 44, 45, 32, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 53, 54 }, conformers { { x { { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 5672, 10, -3 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 2866, 10, -3 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 2866, 10, -3 }, { 827, 10, -2 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 68671, 10, -4 } }, y { { -2405, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { 5095, 10, -3 }, { -3905, 10, -3 }, { 2095, 10, -3 }, { -6905, 10, -3 }, { -2405, 10, -3 }, { 6595, 10, -3 }, { 6595, 10, -3 }, { 595, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { -905, 10, -3 }, { 95, 10, -3 }, { -3905, 10, -3 }, { -905, 10, -3 }, { 4595, 10, -3 }, { -4405, 10, -3 }, { 3095, 10, -3 }, { 5095, 10, -3 }, { 1595, 10, -3 }, { 3595, 10, -3 }, { 595, 10, -3 }, { 4595, 10, -3 }, { 3595, 10, -3 }, { -4405, 10, -3 }, { -2905, 10, -3 }, { -5405, 10, -3 }, { 5095, 10, -3 }, { -5905, 10, -3 }, { -5405, 10, -3 }, { -3905, 10, -3 }, { 6095, 10, -3 }, { -1215, 10, -3 }, { -1215, 10, -3 }, { 3285, 10, -3 }, { 581, 10, -4 }, { 905, 10, -3 }, { 11319, 10, -4 }, { 3285, 10, -3 }, { -5715, 10, -3 }, { 56319, 10, -4 }, { 5405, 10, -3 }, { 45581, 10, -4 }, { -5715, 10, -3 }, { -44419, 10, -4 }, { -3595, 10, -3 }, { -33681, 10, -4 }, { 285, 10, -3 }, { 4785, 10, -3 }, { -4215, 10, -3 }, { -7215, 10, -3 }, { 7215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 13, 15, 16, 16, 18, 18, 19, 20, 20, 21, 25, 27, 29, 31 }, aid2 { 12, 15, 14, 14, 17, 17, 19, 27, 21, 23, 29, 23, 26, 25, 26, 32, 31, 32 } } } } } }, 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 { 756, 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 10 }, { 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 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 C0000000000000015000001A00000800000C04809800320E80000600880220D208000208002420 000088010608C80C273686351A827B60A5E01508B90788ECBCCEA0000108001800004000021000 300000000000000000'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 "4-[4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methy l-benzoyl]oxy-2-hydroxy-6-methyl-benzoic acid" }, { 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 "4-[[4-[(2,4-dihydroxy-6-methylphenyl)-oxomethoxy]-2-hydrox y-6-methylphenyl]-oxomethoxy]-2-hydroxy-6-methylbenzoic acid" }, { 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 "4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methyl benzoyl]oxy-2-hydroxy-6-methylbenzoic acid" }, { 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 "4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methyl benzoyl]oxy-2-hydroxy-6-methylbenzoic acid" }, { 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-methyl-4-[2-methyl-4-[2-methyl-4,6-bis(oxidanyl)phenyl]c arbonyloxy-6-oxidanyl-phenyl]carbonyloxy-6-oxidanyl-benzoic acid" }, { 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 "4-[4-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-6-methy l-benzoyl]oxy-2-hydroxy-6-methyl-benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15 -6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1- 3H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ATQPZSQVWCPVGV-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 { 56, 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 "468.10564683" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20O10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3) C)C(=O)O)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 "CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3) C)C(=O)O)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 { 171, 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 "468.10564683" } }, count { heavy-atom 34, 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 } } }