PC-Compounds ::= { { id { id cid 168798 }, 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, 56, 57 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 42, 14, 43, 29, 30, 23, 55, 24, 56, 23, 24, 29, 30, 31, 57, 31, 13, 14, 15, 16, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 18, 19, 44, 45, 20, 46, 47, 23, 48, 49, 24, 50, 51, 22, 25, 29, 27, 30, 26, 52, 28, 31, 28, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 56, 57 }, conformers { { x { { 1836, 10, -3 }, { 53001, 10, -4 }, { 63335, 10, -4 }, { 5369, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 60605, 10, -4 }, { 60605, 10, -4 }, { 13395, 10, -4 }, { 22056, 10, -4 }, { 3568, 10, -3 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 3068, 10, -3 }, { 4068, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 48036, 10, -4 }, { 48036, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 39376, 10, -4 }, { 30716, 10, -4 }, { 39376, 10, -4 }, { 30716, 10, -4 }, { 57498, 10, -4 }, { 57498, 10, -4 }, { 22056, 10, -4 }, { 23035, 10, -4 }, { 31005, 10, -4 }, { 48326, 10, -4 }, { 40355, 10, -4 }, { 3605, 10, -3 }, { 2758, 10, -3 }, { 25311, 10, -4 }, { 35311, 10, -4 }, { 4378, 10, -3 }, { 4605, 10, -3 }, { 1299, 10, -3 }, { 5837, 10, -3 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 39376, 10, -4 }, { 39376, 10, -4 }, { 25346, 10, -4 }, { 0, 10, 0 }, { 7136, 10, -3 }, { 8026, 10, -4 } }, y { { 1403, 10, -3 }, { 1403, 10, -3 }, { 11058, 10, -3 }, { 63043, 10, -4 }, { 58043, 10, -4 }, { 48043, 10, -4 }, { 73043, 10, -4 }, { 128133, 10, -4 }, { 93028, 10, -4 }, { 11558, 10, -3 }, { 13058, 10, -3 }, { 1403, 10, -3 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 58043, 10, -4 }, { 63043, 10, -4 }, { 63043, 10, -4 }, { 58043, 10, -4 }, { 11558, 10, -3 }, { 10558, 10, -3 }, { 58043, 10, -4 }, { 63043, 10, -4 }, { 12058, 10, -3 }, { 11558, 10, -3 }, { 10058, 10, -3 }, { 10558, 10, -3 }, { 118628, 10, -4 }, { 102533, 10, -4 }, { 12058, 10, -3 }, { 428, 10, -3 }, { 428, 10, -3 }, { 23779, 10, -4 }, { 23779, 10, -4 }, { 2579, 10, -3 }, { 28059, 10, -4 }, { 1959, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1093, 10, -3 }, { 1713, 10, -3 }, { 53294, 10, -4 }, { 53294, 10, -4 }, { 67793, 10, -4 }, { 67793, 10, -4 }, { 67793, 10, -4 }, { 67793, 10, -4 }, { 53294, 10, -4 }, { 53294, 10, -4 }, { 12678, 10, -3 }, { 9438, 10, -3 }, { 10248, 10, -3 }, { 59943, 10, -4 }, { 61143, 10, -4 }, { 11868, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 25, 26, 27 }, aid2 { 22, 25, 27, 26, 28, 28 } } } } } }, 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 { 466, 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 11 }, { 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 8 }, { 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 '00000371E0783C000000000000000000000000000001200000003000 00000000000048010000001A00000800000E00A09802320880000600880220D208000200002400 000888010008C808363280351882710025C00108B9878BEEF88EC0000200001000008000040000 200000000000000000'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 "adipic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxoisobenzofuran-5-carboxylic 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 "2,2-dimethylpropane-1,3-diol;1,3-dioxo-5-isobenzofurancarb oxylic acid;hexanedioic 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 "2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carb oxylic acid;hexanedioic 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 "2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carb oxylic acid;hexanedioic 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 "1,3-bis(oxidanylidene)-2-benzofuran-5-carboxylic acid;2,2-dimethylpropane-1,3-diol;hexanedioic 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 "adipic acid;2,2-dimethylpropane-1,3-diol;trimellitic anhydride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H4O5.C6H10O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(1 3)14-8(5)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H2,(H,7,8)(H ,9,10);6-7H,3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DFWYGRJGKCRVOW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.14751164" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H26O11" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(= 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 "CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(= 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 { 196, 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 "442.14751164" } }, 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 3, tautomers 1 } } }