PC-Compounds ::= {
  {
    id {
      id cid 4117237
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 13,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        22,
        22,
        23,
        23,
        26,
        26,
        27,
        27
      },
      aid2 {
        18,
        19,
        20,
        21,
        24,
        25,
        13,
        13,
        18,
        24,
        34,
        19,
        24,
        35,
        20,
        25,
        36,
        21,
        25,
        37,
        28,
        15,
        16,
        17,
        29,
        18,
        19,
        30,
        20,
        21,
        31,
        22,
        23,
        26,
        32,
        27,
        33,
        28,
        38,
        28,
        39
      },
      order {
        double,
        double,
        double,
        double,
        double,
        double,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 8181, 10, -3 },
              { 63301, 10, -4 },
              { 8705, 10, -3 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 57932, 10, -4 },
              { 68671, 10, -4 },
              { 66592, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 }
            },
            y {
              { -5, 10, -1 },
              { -11736, 10, -4 },
              { 25, 10, -1 },
              { -266, 10, -3 },
              { -35, 10, -1 },
              { 25, 10, -1 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { 19, 10, -2 },
              { -19, 10, -2 },
              { 131, 10, -2 },
              { 231, 10, -2 },
              { -12, 10, -2 },
              { -231, 10, -2 },
              { -231, 10, -2 },
              { 312, 10, -2 },
              { 69, 10, -2 },
              { 312, 10, -2 },
              { 69, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                17,
                17,
                22,
                23,
                26,
                27
              },
              aid2 {
                22,
                23,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 694, 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 8
      },
      {
        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 4
      },
      {
        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 '00000371C073BC000000000000000000000000000000000000003C58
80000000000000010000001E00140000000D0881980031C082D040008902255253008200002002
0028880100648A88203A88D19184200068952208C807188BC08E88000000000000001000000000
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-[(4-nitrophenyl)-(2,4,6-trioxohexahydropyrimidin-5-yl)me
thyl]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-[(4-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]
-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-[(4-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]
-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-[(4-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]
-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-[(4-nitrophenyl)-[2,4,6-tris(oxidanylidene)-1,3-diazinan
-5-yl]methyl]-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-[(4-nitrophenyl)-(2,4,6-triketohexahydropyrimidin-5-yl)m
ethyl]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/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-1-3-
6(4-2-5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7-9H,(H2,16,17,21,22,25)(H2,
18,19,23,24,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LGTXWGDXVMTLMI-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 { -9, 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 "389.06076233"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H11N5O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(C2C(=O)NC(=O)NC2=O)C3C(=O)NC(=O)NC3=O)[N+](=
O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(C2C(=O)NC(=O)NC2=O)C3C(=O)NC(=O)NC3=O)[N+](=
O)[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 { 196, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.06076233"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}