PC-Compounds ::= {
  {
    id {
      id cid 48575
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        10,
        11,
        14,
        10,
        14,
        29,
        11,
        14,
        30,
        7,
        8,
        10,
        11,
        9,
        21,
        22,
        12,
        23,
        24,
        13,
        25,
        26,
        16,
        17,
        15,
        27,
        28,
        31,
        32,
        33,
        18,
        34,
        19,
        35,
        20,
        36,
        20,
        37,
        38
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3268, 10, -3 },
              { 6732, 10, -3 },
              { 5, 10, 0 },
              { 4134, 10, -3 },
              { 5866, 10, -3 },
              { 5, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 35, 10, -1 },
              { 4134, 10, -3 },
              { 5866, 10, -3 },
              { 5, 10, 0 },
              { 3, 10, 0 },
              { 5, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 4, 10, 0 },
              { 50826, 10, -4 },
              { 43923, 10, -4 },
              { 5975, 10, -3 },
              { 5975, 10, -3 },
              { 29174, 10, -4 },
              { 36077, 10, -4 },
              { 35826, 10, -4 },
              { 28923, 10, -4 },
              { 3597, 10, -3 },
              { 6403, 10, -3 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 369, 10, -2 },
              { 612, 10, -2 },
              { 288, 10, -2 },
              { 531, 10, -2 },
              { 369, 10, -2 }
            },
            y {
              { -2321, 10, -4 },
              { -2321, 10, -4 },
              { -3232, 10, -3 },
              { -1732, 10, -3 },
              { -1732, 10, -3 },
              { -2321, 10, -4 },
              { 634, 10, -3 },
              { 634, 10, -3 },
              { 634, 10, -3 },
              { -7321, 10, -4 },
              { -7321, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { -2232, 10, -3 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 2366, 10, -3 },
              { 2366, 10, -3 },
              { 3232, 10, -3 },
              { 3232, 10, -3 },
              { 846, 10, -3 },
              { 12446, 10, -4 },
              { 2354, 10, -4 },
              { 10325, 10, -4 },
              { 4219, 10, -4 },
              { 234, 10, -4 },
              { 1712, 10, -3 },
              { 21106, 10, -4 },
              { -2042, 10, -3 },
              { -2042, 10, -3 },
              { 212, 10, -2 },
              { 15, 10, -1 },
              { 88, 10, -2 },
              { 9631, 10, -4 },
              { 2366, 10, -3 },
              { 2366, 10, -3 },
              { 3769, 10, -3 },
              { 3769, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                16,
                17,
                18,
                19
              },
              aid2 {
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 38, 10, 1 }
      },
      {
        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 2
      },
      {
        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 '00000371E07330000000000000000000000000000000000000003C40
00000000000000010000001E00100000000E00819800330082C000008802215210000200002000
0008880100008888203A88D1108420002885220888071888C08F00000000000000000000000000
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-benzyl-5-butyl-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-butyl-5-(phenylmethyl)-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-benzyl-5-butyl-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-benzyl-5-butyl-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-butyl-5-(phenylmethyl)-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-benzyl-5-butyl-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/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)1
6-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XDNQMQVXDKJOET-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 { 26, 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 "274.13174244"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H18N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "274.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2"
      },
      {
        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 { 753, 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 "274.13174244"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}