PC-Compounds ::= { { id { id cid 70634452 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 35, 35, 35, 35 }, aid2 { 15, 21, 16, 22, 21, 22, 33, 63, 34, 64, 33, 34, 36, 68, 36, 13, 15, 37, 38, 14, 16, 39, 40, 19, 41, 42, 20, 43, 44, 45, 46, 47, 48, 18, 21, 23, 22, 24, 49, 50, 51, 52, 53, 54, 25, 55, 26, 56, 26, 57, 58, 28, 29, 33, 30, 34, 31, 59, 32, 60, 32, 61, 62, 36, 65, 66, 67 }, order { single, single, single, single, double, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 122711, 10, -4 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 131371, 10, -4 }, { 70749, 10, -4 }, { 131371, 10, -4 }, { 62089, 10, -4 }, { 122711, 10, -4 }, { 79409, 10, -4 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 140031, 10, -4 }, { 53429, 10, -4 }, { 11405, 10, -3 }, { 9673, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 122711, 10, -4 }, { 11405, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 133491, 10, -4 }, { 137477, 10, -4 }, { 66764, 10, -4 }, { 74734, 10, -4 }, { 12925, 10, -3 }, { 125265, 10, -4 }, { 66074, 10, -4 }, { 58104, 10, -4 }, { 12059, 10, -3 }, { 116605, 10, -4 }, { 83395, 10, -4 }, { 75424, 10, -4 }, { 143131, 10, -4 }, { 1454, 10, -2 }, { 136931, 10, -4 }, { 50329, 10, -4 }, { 48059, 10, -4 }, { 56529, 10, -4 }, { 12808, 10, -3 }, { 100021, 10, -4 }, { 12808, 10, -3 }, { 11405, 10, -3 }, { 9136, 10, -3 }, { 11942, 10, -3 }, { 10539, 10, -3 }, { 11942, 10, -3 }, { 7404, 10, -3 }, { 11405, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 28059, 10, -4 } }, y { { 412, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 117769, 10, -4 }, { 137769, 10, -4 }, { 132769, 10, -4 }, { 137769, 10, -4 }, { 768, 10, -2 }, { 618, 10, -2 }, { 562, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 117769, 10, -4 }, { 122769, 10, -4 }, { 107769, 10, -4 }, { 117769, 10, -4 }, { 102769, 10, -4 }, { 107769, 10, -4 }, { 122769, 10, -4 }, { 132769, 10, -4 }, { 768, 10, -2 }, { 718, 10, -2 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 65831, 10, -4 }, { 743, 10, -2 }, { 76569, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 104669, 10, -4 }, { 120869, 10, -4 }, { 96569, 10, -4 }, { 104669, 10, -4 }, { 120869, 10, -4 }, { 143969, 10, -4 }, { 82169, 10, -4 }, { 799, 10, -2 }, { 71431, 10, -4 }, { 737, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 23, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 18, 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 479, 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 12 }, { 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 '00000371F0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000C00A09802320880000600880220D208000200002400 000888010008C808263280351882710024C00108B987CBC8A08E80000000001000000000000000 200000000000000000'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 "acetic acid;dibutyl benzene-1,2-dicarboxylate;phthalic 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 "acetic acid;benzene-1,2-dicarboxylic acid dibutyl ester;phthalic 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 "acetic acid;dibutyl benzene-1,2-dicarboxylate;phthalic 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 "acetic acid;dibutyl benzene-1,2-dicarboxylate;phthalic 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 "dibutyl benzene-1,2-dicarboxylate;ethanoic acid;phthalic 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 "acetic acid;benzene-1,2-dicarboxylic acid dibutyl ester;phthalic 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/C16H22O4.C8H6O4.C2H4O2/c1-3-5-11-19-15(17)13-9-7- 8-10-14(13)16(18)20-12-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12;1-2(3)4/h7-10H,3-6,1 1-12H2,1-2H3;1-4H,(H,9,10)(H,11,12);1H3,(H,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SYFMDCRSOXZKQO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "504.19954721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H32O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "504.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC.CC(=O)O.C1=CC=C(C(=C1)C(=O )O)C(=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 "CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC.CC(=O)O.C1=CC=C(C(=C1)C(=O )O)C(=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 { 165, 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 "504.19954721" } }, count { heavy-atom 36, 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 } } }