PC-Compounds ::= {
  {
    id {
      id cid 3608
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        14,
        14,
        17,
        17,
        17
      },
      aid2 {
        13,
        15,
        16,
        13,
        16,
        17,
        15,
        16,
        30,
        7,
        13,
        14,
        15,
        8,
        12,
        9,
        18,
        19,
        10,
        20,
        21,
        11,
        22,
        23,
        12,
        24,
        25,
        26,
        27,
        28,
        29,
        31,
        32,
        33
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 13,
        bottom 14,
        below 15,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 4232, 10, -3 },
              { 5232, 10, -3 },
              { 5732, 10, -3 },
              { 5232, 10, -3 },
              { 4232, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3232, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 51244, 10, -4 },
              { 58147, 10, -4 },
              { 6207, 10, -3 },
              { 6207, 10, -3 },
              { 58147, 10, -4 },
              { 51244, 10, -4 },
              { 43397, 10, -4 },
              { 36494, 10, -4 },
              { 3112, 10, -3 },
              { 3769, 10, -3 },
              { 2922, 10, -3 },
              { 26951, 10, -4 },
              { 5135, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 201, 10, -3 },
              { 201, 10, -3 },
              { -2799, 10, -3 },
              { -1299, 10, -3 },
              { -1299, 10, -3 },
              { 201, 10, -3 },
              { 1067, 10, -3 },
              { 1067, 10, -3 },
              { 1933, 10, -3 },
              { 2799, 10, -3 },
              { 2799, 10, -3 },
              { 1933, 10, -3 },
              { -299, 10, -3 },
              { 1067, 10, -3 },
              { -299, 10, -3 },
              { -1799, 10, -3 },
              { -1799, 10, -3 },
              { 4564, 10, -4 },
              { 8549, 10, -4 },
              { 15345, 10, -4 },
              { 23315, 10, -4 },
              { 30111, 10, -4 },
              { 34096, 10, -4 },
              { 34096, 10, -4 },
              { 30111, 10, -4 },
              { 1933, 10, -3 },
              { 1377, 10, -3 },
              { 16039, 10, -4 },
              { 757, 10, -3 },
              { -1609, 10, -3 },
              { -12621, 10, -4 },
              { -2109, 10, -3 },
              { -2336, 10, -3 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                6
              },
              aid2 {
                14
              }
            }
          }
        }
      }
    },
    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 { 428, 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 1
      },
      {
        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 '00000371E07330000000000000000000000000000000000000002C40
00000000000000000000001E00100000000E00818004030003C000008802215210000000002000
0000080108000880001A08C1000400000887220800031888C08D00000000000000000000000000
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 "5-(cyclohexen-1-yl)-1,5-dimethyl-hexahydropyrimidine-2,4,6
-trione"
      },
      {
        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 "5-(1-cyclohexenyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione"
      },
      {
        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 "5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione"
      },
      {
        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 "5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione"
      },
      {
        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 "5-(cyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione"
      },
      {
        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 "5-(cyclohexen-1-yl)-1,5-dimethyl-barbituric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2
)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UYXAWHWODHRRMR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 15, 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 "236.11609238"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H16N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "236.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2"
      },
      {
        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 { 665, 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 "236.11609238"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}