PC-Compounds ::= {
  {
    id {
      id cid 24982111
    },
    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,
        o,
        o,
        n,
        n,
        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,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        13,
        14,
        16,
        17,
        16,
        18,
        8,
        14,
        34,
        13,
        14,
        15,
        9,
        10,
        13,
        11,
        26,
        27,
        12,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        16,
        35,
        36,
        18,
        19,
        37,
        20,
        38,
        39,
        40,
        21,
        22,
        23,
        41,
        24,
        42,
        25,
        43,
        25,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 3,
        top 18,
        bottom 19,
        below 37,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 26843, 10, -4 },
              { 55322, 10, -4 },
              { 31756, 10, -4 },
              { 47579, 10, -4 },
              { 2, 10, 0 },
              { 52534, 10, -4 },
              { 39444, 10, -4 },
              { 44444, 10, -4 },
              { 52534, 10, -4 },
              { 36354, 10, -4 },
              { 49444, 10, -4 },
              { 39444, 10, -4 },
              { 36354, 10, -4 },
              { 49444, 10, -4 },
              { 33566, 10, -4 },
              { 37634, 10, -4 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 45768, 10, -4 },
              { 34013, 10, -4 },
              { 28135, 10, -4 },
              { 43958, 10, -4 },
              { 32202, 10, -4 },
              { 48025, 10, -4 },
              { 42147, 10, -4 },
              { 58198, 10, -4 },
              { 55634, 10, -4 },
              { 33254, 10, -4 },
              { 3069, 10, -3 },
              { 48796, 10, -4 },
              { 55509, 10, -4 },
              { 3338, 10, -3 },
              { 40092, 10, -4 },
              { 58431, 10, -4 },
              { 28426, 10, -4 },
              { 29259, 10, -4 },
              { 39467, 10, -4 },
              { 46416, 10, -4 },
              { 51934, 10, -4 },
              { 4512, 10, -3 },
              { 21969, 10, -4 },
              { 47602, 10, -4 },
              { 28558, 10, -4 },
              { 54191, 10, -4 },
              { 44669, 10, -4 }
            },
            y {
              { -32186, 10, -4 },
              { -11495, 10, -4 },
              { 573, 10, -3 },
              { -1315, 10, -4 },
              { 21911, 10, -4 },
              { -29096, 10, -4 },
              { -19586, 10, -4 },
              { -34974, 10, -4 },
              { -40852, 10, -4 },
              { -40852, 10, -4 },
              { -50362, 10, -4 },
              { -50362, 10, -4 },
              { -29096, 10, -4 },
              { -19586, 10, -4 },
              { -11495, 10, -4 },
              { -236, 10, -3 },
              { 14866, 10, -4 },
              { 22956, 10, -4 },
              { 15911, 10, -4 },
              { 32091, 10, -4 },
              { 40182, 10, -4 },
              { 33137, 10, -4 },
              { 49317, 10, -4 },
              { 42272, 10, -4 },
              { 50362, 10, -4 },
              { -43374, 10, -4 },
              { -35482, 10, -4 },
              { -35482, 10, -4 },
              { -43374, 10, -4 },
              { -56528, 10, -4 },
              { -51651, 10, -4 },
              { -51651, 10, -4 },
              { -56528, 10, -4 },
              { -31012, 10, -4 },
              { -8028, 10, -4 },
              { -15955, 10, -4 },
              { 985, 10, -3 },
              { 9745, 10, -4 },
              { 16559, 10, -4 },
              { 22077, 10, -4 },
              { 39534, 10, -4 },
              { 28121, 10, -4 },
              { 54333, 10, -4 },
              { 4292, 10, -3 },
              { 56026, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                17,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                19,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 576, 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 5
      },
      {
        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 1
      },
      {
        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 6
      },
      {
        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 '00000371E07B38000000000000000000000000000001E20000003000
00000000000000010000001E00100000000C9CE19806330883C004008802A1D218020200002400
00088801C800C88A60328095349721002CD72398898798C8A08E00000000000000000000000000
000000000000000000'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 "(1-methyl-2-oxo-2-phenyl-ethyl)
 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate"
      },
      {
        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-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid
 (1-oxo-1-phenylpropan-2-yl) ester"
      },
      {
        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 "(1-oxo-1-phenylpropan-2-yl)
 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate"
      },
      {
        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 "(1-oxo-1-phenylpropan-2-yl)
 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate"
      },
      {
        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 "(1-oxidanylidene-1-phenyl-propan-2-yl)
 2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.4]nonan-3-yl]ethanoate"
      },
      {
        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-(2,4-diketo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid
 (2-keto-1-methyl-2-phenyl-ethyl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H20N2O5/c1-12(15(22)13-7-3-2-4-8-13)25-14(21)1
1-20-16(23)18(19-17(20)24)9-5-6-10-18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,19,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "TVQSYBSMLGBWPN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 19, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.13722174"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H20N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.4"
      },
      {
        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(=O)C1=CC=CC=C1)OC(=O)CN2C(=O)C3(CCCC3)NC2=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(=O)C1=CC=CC=C1)OC(=O)CN2C(=O)C3(CCCC3)NC2=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 { 928, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "344.13722174"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}