PC-Compounds ::= { { id { id cid 70241402 }, 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 }, 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, 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, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 19, 12, 34, 13, 15, 37, 15, 16, 40, 16, 23, 29, 19, 28, 30, 12, 13, 15, 16, 31, 14, 17, 18, 21, 32, 22, 33, 20, 24, 25, 23, 35, 23, 36, 26, 38, 27, 39, 28, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 12, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 16, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 431, 10, -2 }, { 54376, 10, -4 }, { 2078, 10, -3 }, { 231, 10, -2 }, { 31364, 10, -4 }, { 57796, 10, -4 }, { 4152, 10, -3 }, { 2944, 10, -3 }, { 581, 10, -2 }, { 731, 10, -2 }, { 381, 10, -2 }, { 44528, 10, -4 }, { 2944, 10, -3 }, { 2944, 10, -3 }, { 331, 10, -2 }, { 47948, 10, -4 }, { 381, 10, -2 }, { 2078, 10, -3 }, { 531, 10, -2 }, { 581, 10, -2 }, { 381, 10, -2 }, { 2078, 10, -3 }, { 2944, 10, -3 }, { 531, 10, -2 }, { 681, 10, -2 }, { 581, 10, -2 }, { 731, 10, -2 }, { 681, 10, -2 }, { 2078, 10, -3 }, { 831, 10, -2 }, { 46648, 10, -4 }, { 43469, 10, -4 }, { 1541, 10, -3 }, { 58361, 10, -4 }, { 43469, 10, -4 }, { 1541, 10, -3 }, { 2, 10, 0 }, { 469, 10, -2 }, { 712, 10, -2 }, { 59917, 10, -4 }, { 55, 10, -1 }, { 793, 10, -2 }, { 1768, 10, -3 }, { 1541, 10, -3 }, { 2388, 10, -3 }, { 831, 10, -2 }, { 893, 10, -2 }, { 831, 10, -2 } }, y { { 3981, 10, -4 }, { 18565, 10, -4 }, { 12641, 10, -4 }, { 21301, 10, -4 }, { 31149, 10, -4 }, { 31435, 10, -4 }, { 37359, 10, -4 }, { -32359, 10, -4 }, { 12641, 10, -4 }, { -3066, 10, -3 }, { 12641, 10, -4 }, { 20302, 10, -4 }, { 7641, 10, -4 }, { -2359, 10, -4 }, { 21301, 10, -4 }, { 29698, 10, -4 }, { -7359, 10, -4 }, { -7359, 10, -4 }, { 3981, 10, -4 }, { -4679, 10, -4 }, { -17359, 10, -4 }, { -17359, 10, -4 }, { -22359, 10, -4 }, { -1334, 10, -3 }, { -4679, 10, -4 }, { -22, 10, -1 }, { -1334, 10, -3 }, { -22, 10, -1 }, { -37359, 10, -4 }, { -3066, 10, -3 }, { 14475, 10, -4 }, { -4259, 10, -4 }, { -4259, 10, -4 }, { 23314, 10, -4 }, { -20459, 10, -4 }, { -20459, 10, -4 }, { 26671, 10, -4 }, { -1334, 10, -3 }, { 69, 10, -3 }, { 37261, 10, -4 }, { -27369, 10, -4 }, { -1334, 10, -3 }, { -3199, 10, -3 }, { -40459, 10, -4 }, { -42728, 10, -4 }, { -3686, 10, -3 }, { -3066, 10, -3 }, { -2446, 10, -3 } }, style { annotation { wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 14, 14, 17, 18, 20, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 1, 2, 17, 18, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 646, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420 000888014608C80D36368C351E82712025E0110BA987CBECFCCE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)ox y-butanedioic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-3-hydroxy-2-[(4-methoxyphenyl)-oxomethoxy]-2-[(4-meth oxyphenyl)-oxomethyl]butanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxyben zoyl)oxybutanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-3-hydroxy-2-(4-methoxybenzoyl)-2-(4-methoxybenzoyl)ox ybutanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-2-(4-methoxyphenyl)carbonyl-2-(4-methoxyphenyl)carbon yloxy-3-oxidanyl-butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-3-hydroxy-2-p-anisoyl-2-p-anisoyloxy-succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18O10/c1-28-13-7-3-11(4-8-13)15(21)20(19(26)2 7,16(22)17(23)24)30-18(25)12-5-9-14(29-2)10-6-12/h3-10,16,22H,1-2H3,(H,23,24)( H,26,27)/t16?,20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKBUVEBPAVWODB-FZCLLLDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 17, 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 "418.08999677" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC=C(C=C 2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(=O)[C@](C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC=C( C=C2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 157, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.08999677" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }