PC-Compounds ::= {
  {
    id {
      id cid 110973
    },
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        h,
        h,
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        h,
        h,
        h,
        h
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        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
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        28,
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        29,
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        30,
        30,
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        31,
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        32,
        32,
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        20,
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        21,
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        80,
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        82,
        83
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        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,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 10,
        top 14,
        bottom 20,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 11,
        top 18,
        bottom 23,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 12,
        top 19,
        bottom 24,
        below 36,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
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          81,
          82,
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        },
        conformers {
          {
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            },
            style {
              annotation {
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                wavy
              },
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              aid2 {
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
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      },
      {
        urn {
          label "Compound Complexity",
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 501, 10, 0 }
      },
      {
        urn {
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          datatype uint,
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
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      },
      {
        urn {
          label "Count",
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          datatype uint,
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
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          datatype uint,
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 23
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000000000D14A080020208000004000800009008000000000000
0000000100000001001200000002000005000002000188C8000E00000000000000000000000000
000000000000000000'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 "2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate"
      },
      {
        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-ethylhexanoic acid 2,3-bis(2-ethyl-1-oxohexoxy)propyl
 ester"
      },
      {
        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 "2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate"
      },
      {
        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 "2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate"
      },
      {
        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 "2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate"
      },
      {
        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 "2-ethylhexanoic acid 2,3-bis(2-ethylhexanoyloxy)propyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(
30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DGSZGZSCHSQXFV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 85, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "470.36073931"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H50O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "470.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC"
      },
      {
        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 { 789, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "470.36073931"
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}