PC-Compounds ::= {
  {
    id {
      id cid 11723708
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        12,
        13,
        23,
        45,
        5,
        12,
        13,
        6,
        7,
        8,
        10,
        9,
        11,
        16,
        17,
        25,
        18,
        19,
        26,
        20,
        27,
        20,
        28,
        14,
        15,
        15,
        21,
        22,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        23,
        42,
        24,
        43,
        24,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63919, 10, -4 },
              { 63919, 10, -4 },
              { 25369, 10, -4 },
              { 66648, 10, -4 },
              { 74309, 10, -4 },
              { 83706, 10, -4 },
              { 72572, 10, -4 },
              { 85442, 10, -4 },
              { 67572, 10, -4 },
              { 91366, 10, -4 },
              { 80233, 10, -4 },
              { 60812, 10, -4 },
              { 60812, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 94839, 10, -4 },
              { 77783, 10, -4 },
              { 72572, 10, -4 },
              { 57572, 10, -4 },
              { 8963, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 79616, 10, -4 },
              { 64472, 10, -4 },
              { 97192, 10, -4 },
              { 79156, 10, -4 },
              { 92719, 10, -4 },
              { 100665, 10, -4 },
              { 9696, 10, -3 },
              { 73797, 10, -4 },
              { 73033, 10, -4 },
              { 81768, 10, -4 },
              { 77942, 10, -4 },
              { 75672, 10, -4 },
              { 67203, 10, -4 },
              { 57572, 10, -4 },
              { 51372, 10, -4 },
              { 57572, 10, -4 },
              { 94379, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 9531, 10, -4 },
              { -25574, 10, -4 },
              { 1978, 10, -4 },
              { -8022, 10, -4 },
              { -1594, 10, -4 },
              { -5014, 10, -4 },
              { 8254, 10, -4 },
              { -14862, 10, -4 },
              { 16914, 10, -4 },
              { 1414, 10, -4 },
              { 14682, 10, -4 },
              { 25, 10, -4 },
              { -16069, 10, -4 },
              { -3022, 10, -4 },
              { -13022, 10, -4 },
              { -18283, 10, -4 },
              { -2129, 10, -3 },
              { 25574, 10, -4 },
              { 16914, 10, -4 },
              { 11262, 10, -4 },
              { 1978, 10, -4 },
              { -18022, 10, -4 },
              { -3022, 10, -4 },
              { -13022, 10, -4 },
              { -12742, 10, -4 },
              { 22284, 10, -4 },
              { -707, 10, -4 },
              { 20788, 10, -4 },
              { -24109, 10, -4 },
              { -20403, 10, -4 },
              { -12456, 10, -4 },
              { -1654, 10, -3 },
              { -25275, 10, -4 },
              { -26039, 10, -4 },
              { 22474, 10, -4 },
              { 30944, 10, -4 },
              { 28674, 10, -4 },
              { 23114, 10, -4 },
              { 16914, 10, -4 },
              { 10714, 10, -4 },
              { 15247, 10, -4 },
              { 8178, 10, -4 },
              { -24222, 10, -4 },
              { -16122, 10, -4 },
              { -1122, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                10,
                11,
                14,
                14,
                15,
                21,
                22,
                23
              },
              aid2 {
                6,
                7,
                10,
                11,
                20,
                20,
                15,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 485, 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 3
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003060
00000000000058014000001E00000800000D0C81980032C6830002008802255250008200002520
00088801064CC8082632C2959384710864C431C8D987BFDCD2CEA0000300001200004000060000
240000000000000000'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-(2,6-diisopropylphenyl)-5-hydroxy-isoindoline-1,3-dione"
      },
      {
        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-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione"
      },
      {
        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-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione"
      },
      {
        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-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione"
      },
      {
        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-[2,6-di(propan-2-yl)phenyl]-5-oxidanyl-isoindole-1,3-dio
ne"
      },
      {
        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-(2,6-diisopropylphenyl)-5-hydroxy-isoindoline-1,3-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(
23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LAKWINYVWJPHQW-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 { 44, 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 "323.15214353"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H21NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.4"
      },
      {
        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)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)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)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)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 { 576, 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 "323.15214353"
      }
    },
    count {
      heavy-atom 24,
      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 1,
      tautomers -1
    }
  }
}