PC-Compounds ::= {
  {
    id {
      id cid 2926783
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        16,
        18,
        10,
        12,
        14,
        7,
        10,
        12,
        12,
        14,
        30,
        8,
        21,
        22,
        9,
        23,
        24,
        13,
        25,
        26,
        11,
        14,
        15,
        27,
        28,
        29,
        16,
        31,
        17,
        19,
        32,
        19,
        20,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 10,
        lbottom 14,
        right 15,
        rtop 16,
        rbottom 31,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 36636, 10, -4 },
              { 54432, 10, -4 },
              { 89073, 10, -4 },
              { 71753, 10, -4 },
              { 71753, 10, -4 },
              { 80413, 10, -4 },
              { 71753, 10, -4 },
              { 80413, 10, -4 },
              { 80413, 10, -4 },
              { 63092, 10, -4 },
              { 63092, 10, -4 },
              { 80413, 10, -4 },
              { 89073, 10, -4 },
              { 71753, 10, -4 },
              { 54432, 10, -4 },
              { 45772, 10, -4 },
              { 44727, 10, -4 },
              { 29945, 10, -4 },
              { 34945, 10, -4 },
              { 2, 10, 0 },
              { 65647, 10, -4 },
              { 69632, 10, -4 },
              { 86519, 10, -4 },
              { 82534, 10, -4 },
              { 74307, 10, -4 },
              { 78292, 10, -4 },
              { 85973, 10, -4 },
              { 94443, 10, -4 },
              { 92173, 10, -4 },
              { 85782, 10, -4 },
              { 54432, 10, -4 },
              { 49334, 10, -4 },
              { 32424, 10, -4 },
              { 20648, 10, -4 },
              { 13834, 10, -4 },
              { 19352, 10, -4 }
            },
            y {
              { 19067, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 3, 10, 0 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -25, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { -3, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 5055, 10, -4 },
              { 11636, 10, -4 },
              { 2976, 10, -4 },
              { 12681, 10, -4 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { -23923, 10, -4 },
              { -30826, 10, -4 },
              { -35369, 10, -4 },
              { -331, 10, -2 },
              { -24631, 10, -4 },
              { 181, 10, -2 },
              { 262, 10, -2 },
              { 906, 10, -4 },
              { -2688, 10, -4 },
              { 18847, 10, -4 },
              { 13329, 10, -4 },
              { 6515, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                16,
                17,
                18
              },
              aid2 {
                16,
                18,
                15,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 461, 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 4
      },
      {
        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 4
      },
      {
        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 '00000371E07330004000000000000000000000000001200000002C00
00000000000000018000001E04100000000C00C1D004330183C000088C02215210008300802008
104888190800C888202AA8D110840000288722A889870000000000000000000000000000000000
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-butyl-5-[(5-methyl-2-thienyl)methylene]hexahydropyrimidi
ne-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 "2021.05.07"
        },
        value sval "1-butyl-5-[(5-methyl-2-thiophenyl)methylidene]-1,3-diazina
ne-2,4,6-trione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazina
ne-2,4,6-trione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazina
ne-2,4,6-trione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-butyl-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazina
ne-2,4,6-trione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-butyl-5-[(5-methyl-2-thienyl)methylene]barbituric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H16N2O3S/c1-3-4-7-16-13(18)11(12(17)15-14(16)1
9)8-10-6-5-9(2)20-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WVWXZUBFMBZZTC-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 { 25, 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 "292.08816355"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H16N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "292.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN1C(=O)C(=CC2=CC=C(S2)C)C(=O)NC1=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN1C(=O)C(=CC2=CC=C(S2)C)C(=O)NC1=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 { 947, 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 "292.08816355"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}