PC-Compounds ::= {
  {
    id {
      id cid 4781
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        7,
        8,
        4,
        7,
        11,
        8,
        12,
        6,
        7,
        8,
        24,
        9,
        25,
        26,
        10,
        27,
        28,
        13,
        29,
        30,
        14,
        16,
        15,
        17,
        31,
        32,
        33,
        18,
        34,
        19,
        35,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        22,
        40,
        23,
        41,
        42,
        43
      },
      order {
        double,
        double,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 74223, 10, -4 },
              { 45744, 10, -4 },
              { 56622, 10, -4 },
              { 48532, 10, -4 },
              { 61622, 10, -4 },
              { 675, 10, -2 },
              { 64712, 10, -4 },
              { 51622, 10, -4 },
              { 77445, 10, -4 },
              { 83323, 10, -4 },
              { 56622, 10, -4 },
              { 39021, 10, -4 },
              { 93268, 10, -4 },
              { 47962, 10, -4 },
              { 3159, 10, -3 },
              { 65282, 10, -4 },
              { 36942, 10, -4 },
              { 47962, 10, -4 },
              { 22079, 10, -4 },
              { 65282, 10, -4 },
              { 27431, 10, -4 },
              { 56622, 10, -4 },
              { 2, 10, 0 },
              { 67746, 10, -4 },
              { 69209, 10, -4 },
              { 61927, 10, -4 },
              { 75736, 10, -4 },
              { 83018, 10, -4 },
              { 85032, 10, -4 },
              { 7775, 10, -3 },
              { 9262, 10, -3 },
              { 99434, 10, -4 },
              { 93916, 10, -4 },
              { 42592, 10, -4 },
              { 32879, 10, -4 },
              { 70652, 10, -4 },
              { 4155, 10, -3 },
              { 42592, 10, -4 },
              { 17472, 10, -4 },
              { 70652, 10, -4 },
              { 26142, 10, -4 },
              { 56622, 10, -4 },
              { 14103, 10, -4 }
            },
            y {
              { 2526, 10, -4 },
              { 23217, 10, -4 },
              { -262, 10, -4 },
              { 5616, 10, -4 },
              { 15127, 10, -4 },
              { 23217, 10, -4 },
              { 5616, 10, -4 },
              { 15127, 10, -4 },
              { 22172, 10, -4 },
              { 30262, 10, -4 },
              { -10262, 10, -4 },
              { 2526, 10, -4 },
              { 29216, 10, -4 },
              { -15262, 10, -4 },
              { 9217, 10, -4 },
              { -15262, 10, -4 },
              { -7256, 10, -4 },
              { -25262, 10, -4 },
              { 6127, 10, -4 },
              { -25262, 10, -4 },
              { -10346, 10, -4 },
              { -30262, 10, -4 },
              { -3654, 10, -4 },
              { 14157, 10, -4 },
              { 29177, 10, -4 },
              { 25935, 10, -4 },
              { 16212, 10, -4 },
              { 19454, 10, -4 },
              { 36222, 10, -4 },
              { 3298, 10, -3 },
              { 2305, 10, -3 },
              { 28568, 10, -4 },
              { 35382, 10, -4 },
              { -12162, 10, -4 },
              { 15282, 10, -4 },
              { -12162, 10, -4 },
              { -11404, 10, -4 },
              { -28362, 10, -4 },
              { 10276, 10, -4 },
              { -28362, 10, -4 },
              { -1641, 10, -3 },
              { -36462, 10, -4 },
              { -557, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                14,
                16,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 389, 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 2
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003060
00000000000000014000001E00080000000D0881900032C0820000008800255250008204002102
001A880100648808203AC8D191842008608400C8C8071808000C00000000000000000000000000
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 "4-butyl-1,2-diphenyl-pyrazolidine-3,5-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 "4-butyl-1,2-diphenylpyrazolidine-3,5-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 "4-butyl-1,2-diphenylpyrazolidine-3,5-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 "4-butyl-1,2-diphenylpyrazolidine-3,5-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 "4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione"
      },
      {
        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 "4-butyl-1,2-diphenyl-pyrazolidine-3,5-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/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-1
5)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VYMDGNCVAMGZFE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 32, 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 "308.152477885"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H20N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3"
      },
      {
        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 { 406, 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 "308.152477885"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}