PC-Compounds ::= { { id { id cid 69859746 }, 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, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 19, 12, 34, 13, 15, 37, 15, 16, 40, 16, 21, 29, 19, 26, 30, 12, 13, 15, 16, 31, 14, 17, 18, 21, 32, 22, 33, 20, 24, 25, 23, 23, 35, 36, 26, 38, 27, 39, 28, 28, 41, 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 12, bottom 13, below 15, parity any, 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 { { 50981, 10, -4 }, { 62257, 10, -4 }, { 2866, 10, -3 }, { 30981, 10, -4 }, { 39244, 10, -4 }, { 65677, 10, -4 }, { 49401, 10, -4 }, { 2, 10, 0 }, { 65981, 10, -4 }, { 60981, 10, -4 }, { 45981, 10, -4 }, { 52409, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 55829, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 60981, 10, -4 }, { 65981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 60981, 10, -4 }, { 75981, 10, -4 }, { 65981, 10, -4 }, { 80981, 10, -4 }, { 75981, 10, -4 }, { 2, 10, 0 }, { 65981, 10, -4 }, { 54529, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 66242, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 27881, 10, -4 }, { 54781, 10, -4 }, { 79081, 10, -4 }, { 67797, 10, -4 }, { 87181, 10, -4 }, { 79081, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 60611, 10, -4 }, { 69081, 10, -4 }, { 7135, 10, -3 } }, y { { 4962, 10, -4 }, { 19546, 10, -4 }, { 13622, 10, -4 }, { 22282, 10, -4 }, { 3213, 10, -3 }, { 32416, 10, -4 }, { 3834, 10, -3 }, { -21378, 10, -4 }, { 13622, 10, -4 }, { -29679, 10, -4 }, { 13622, 10, -4 }, { 21282, 10, -4 }, { 8622, 10, -4 }, { -1378, 10, -4 }, { 22282, 10, -4 }, { 30679, 10, -4 }, { -6378, 10, -4 }, { -6378, 10, -4 }, { 4962, 10, -4 }, { -3699, 10, -4 }, { -16378, 10, -4 }, { -16378, 10, -4 }, { -21378, 10, -4 }, { -12359, 10, -4 }, { -3699, 10, -4 }, { -21019, 10, -4 }, { -12359, 10, -4 }, { -21019, 10, -4 }, { -31378, 10, -4 }, { -3834, 10, -3 }, { 15456, 10, -4 }, { -3278, 10, -4 }, { -3278, 10, -4 }, { 24295, 10, -4 }, { -19478, 10, -4 }, { -27578, 10, -4 }, { 27652, 10, -4 }, { -12359, 10, -4 }, { 1671, 10, -4 }, { 38242, 10, -4 }, { -12359, 10, -4 }, { -26388, 10, -4 }, { -31378, 10, -4 }, { -37578, 10, -4 }, { -31378, 10, -4 }, { -4144, 10, -3 }, { -43709, 10, -4 }, { -3524, 10, -3 } }, style { annotation { wavy, 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 { 13, 2, 17, 18, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 662, 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 10 }, { 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 3 }, { 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 10 }, { 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 '00000371E0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420 000888014608C80D36368C351E82712025E0110BA987CBE8FC8E00000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxy-but anedioic acid" }, { 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 "3-hydroxy-2-[(3-methoxyphenyl)-oxomethoxy]-2-[(3-methoxyph enyl)-oxomethyl]butanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxybuta nedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxybuta nedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-methoxyphenyl)carbonyl-2-(3-methoxyphenyl)carbonyloxy -3-oxidanyl-butanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-hydroxy-2-m-anisoyl-2-m-anisoyloxy-succinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H18O10/c1-28-13-7-3-5-11(9-13)15(21)20(19(26)2 7,16(22)17(23)24)30-18(25)12-6-4-8-14(10-12)29-2/h3-10,16,22H,1-2H3,(H,23,24)( H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MKZJQVCGIXBYBV-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 { 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 "2019.06.18" }, 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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C 2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C 2)OC" }, { 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 { 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 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }