PC-Compounds ::= { { id { id cid 20235209 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 4, value -1 }, { aid 7, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 15, 41, 17, 42, 26, 27, 26, 27, 28, 28, 28, 11, 12, 13, 14, 15, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 18, 17, 38, 19, 19, 39, 40, 22, 24, 26, 23, 25, 27, 23, 43, 44, 25, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 53429, 10, -4 }, { 8807, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 59404, 10, -4 }, { 68064, 10, -4 }, { 76725, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 80749, 10, -4 }, { 60749, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 68064, 10, -4 }, { 76949, 10, -4 }, { 70749, 10, -4 }, { 64549, 10, -4 }, { 80749, 10, -4 }, { 86949, 10, -4 }, { 80749, 10, -4 }, { 60749, 10, -4 }, { 54549, 10, -4 }, { 60749, 10, -4 }, { 84779, 10, -4 }, { 5672, 10, -3 }, { 70749, 10, -4 }, { 48059, 10, -4 }, { 8807, 10, -3 }, { 28059, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, y { { 262, 10, -2 }, { 62, 10, -2 }, { 187, 10, -2 }, { 687, 10, -2 }, { 187, 10, -2 }, { 687, 10, -2 }, { 874, 10, -2 }, { 724, 10, -2 }, { 874, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 337, 10, -2 }, { 537, 10, -2 }, { 387, 10, -2 }, { 487, 10, -2 }, { 387, 10, -2 }, { 487, 10, -2 }, { 237, 10, -2 }, { 637, 10, -2 }, { 824, 10, -2 }, { 462, 10, -2 }, { 524, 10, -2 }, { 462, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 424, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 231, 10, -2 }, { 0, 10, 0 }, { 356, 10, -2 }, { 518, 10, -2 }, { 356, 10, -2 }, { 518, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 16, 17, 18, 20, 20, 21, 21, 22, 24 }, aid2 { 15, 16, 18, 17, 19, 19, 22, 24, 23, 25, 23, 25 } } } } } }, charge -4, 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 { 325, 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 9 }, { 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 2 }, { 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 1 }, { 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 00000000000000014000001A00000800000E04809800320E80000200880220D208000200002420 000888010608C808263282151280710024C011089987C8C8F08FC1000100000800008200020000 100000000000000000'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 "2-tert-butylbenzene-1,4-diol;terephthalate;carbonate" }, { 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 "2-tert-butylbenzene-1,4-diol;terephthalate;carbonate" }, { 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 "2-tert-butylbenzene-1,4-diol;terephthalate;carbonate" }, { 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 "2-tert-butylbenzene-1,4-diol;terephthalate;carbonate" }, { 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 "2-tert-butylbenzene-1,4-diol;terephthalate;carbonate" }, { 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 "2-tert-butylhydroquinone;terephthalate;carbonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H14O2.C8H6O4.CH2O3/c1-10(2,3)8-6-7(11)4-5-9(8) 12;9-7(10)5-1-2-6(4-3-5)8(11)12;2-1(3)4/h4-6,11-12H,1-3H3;1-4H,(H,9,10)(H,11,1 2);(H2,2,3,4)/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XDUSEDZVTLJLFL-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.09508215" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18O9-4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]. C(=O)([O-])[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]. C(=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 "2021.05.07" }, value fval { 184, 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 "390.09508215" } }, count { heavy-atom 28, 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 } } }