PC-Compounds ::= {
  {
    id {
      id cid 6454
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        14,
        15,
        15,
        17,
        17
      },
      aid2 {
        12,
        13,
        16,
        12,
        16,
        27,
        13,
        16,
        28,
        7,
        9,
        12,
        13,
        8,
        11,
        18,
        10,
        19,
        20,
        15,
        21,
        22,
        14,
        23,
        24,
        14,
        25,
        26,
        17,
        29,
        30,
        31
      },
      order {
        double,
        double,
        double,
        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,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 11,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 5732, 10, -3 },
              { 2268, 10, -3 },
              { 4, 10, 0 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 54945, 10, -4 },
              { 35, 10, -1 },
              { 57024, 10, -4 },
              { 40933, 10, -4 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 48364, 10, -4 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 48377, 10, -4 },
              { 54945, 10, -4 },
              { 61111, 10, -4 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 62921, 10, -4 },
              { 59546, 10, -4 },
              { 34868, 10, -4 },
              { 47716, 10, -4 },
              { 5403, 10, -3 },
              { 2597, 10, -3 },
              { 219, 10, -2 },
              { 231, 10, -2 },
              { 138, 10, -2 }
            },
            y {
              { 2756, 10, -4 },
              { 2756, 10, -4 },
              { -27244, 10, -4 },
              { -12244, 10, -4 },
              { -12244, 10, -4 },
              { 2756, 10, -4 },
              { 11417, 10, -4 },
              { 12462, 10, -4 },
              { 11417, 10, -4 },
              { 22244, 10, -4 },
              { 20552, 10, -4 },
              { -2244, 10, -4 },
              { -2244, 10, -4 },
              { 27244, 10, -4 },
              { 11417, 10, -4 },
              { -17244, 10, -4 },
              { 20077, 10, -4 },
              { 6217, 10, -4 },
              { 6262, 10, -4 },
              { 11814, 10, -4 },
              { 13537, 10, -4 },
              { 17523, 10, -4 },
              { 20328, 10, -4 },
              { 27908, 10, -4 },
              { 21841, 10, -4 },
              { 3341, 10, -3 },
              { -15344, 10, -4 },
              { -15344, 10, -4 },
              { 6047, 10, -4 },
              { 25446, 10, -4 },
              { 20077, 10, -4 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                7
              },
              aid2 {
                6
              }
            }
          }
        }
      }
    },
    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 { 406, 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 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 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 '00000371C07330000000000000000000000000000001000000002C00
00000000000000000000001E00100000000F00818000010002C000008800215210000000002000
0008080100000880001A08C1000400000885220800031888000F80000000000000000000000000
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-allyl-5-cyclopent-2-en-1-yl-hexahydropyrimidine-2,4,6-tr
ione"
      },
      {
        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-cyclopent-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-t
rione"
      },
      {
        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-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-tr
ione"
      },
      {
        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-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-tr
ione"
      },
      {
        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-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-tr
ione"
      },
      {
        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-allyl-5-cyclopent-2-en-1-yl-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/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14
-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XOVJAYNMQDTIJD-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 { 13, 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 "234.10044231"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H14N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "234.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=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 "234.10044231"
      }
    },
    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
    }
  }
}