PC-Compounds ::= {
  {
    id {
      id cid 4449347
    },
    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,
        s,
        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,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20
      },
      aid2 {
        14,
        20,
        8,
        9,
        10,
        8,
        9,
        11,
        8,
        10,
        12,
        9,
        10,
        13,
        15,
        21,
        22,
        16,
        23,
        24,
        14,
        25,
        17,
        26,
        27,
        28,
        29,
        30,
        31,
        18,
        19,
        20,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 45691, 10, -4 },
              { 72242, 10, -4 },
              { 37601, 10, -4 },
              { 54921, 10, -4 },
              { 54921, 10, -4 },
              { 63582, 10, -4 },
              { 46261, 10, -4 },
              { 63582, 10, -4 },
              { 46261, 10, -4 },
              { 54921, 10, -4 },
              { 54921, 10, -4 },
              { 72242, 10, -4 },
              { 37601, 10, -4 },
              { 37601, 10, -4 },
              { 63582, 10, -4 },
              { 80902, 10, -4 },
              { 29511, 10, -4 },
              { 32601, 10, -4 },
              { 2, 10, 0 },
              { 42601, 10, -4 },
              { 48815, 10, -4 },
              { 52801, 10, -4 },
              { 76227, 10, -4 },
              { 68256, 10, -4 },
              { 32231, 10, -4 },
              { 60482, 10, -4 },
              { 68951, 10, -4 },
              { 66682, 10, -4 },
              { 77802, 10, -4 },
              { 86271, 10, -4 },
              { 84002, 10, -4 },
              { 28956, 10, -4 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 },
              { 46245, 10, -4 }
            },
            y {
              { 20684, 10, -4 },
              { -15194, 10, -4 },
              { -15194, 10, -4 },
              { 14806, 10, -4 },
              { -15194, 10, -4 },
              { -194, 10, -4 },
              { -194, 10, -4 },
              { -10194, 10, -4 },
              { -10194, 10, -4 },
              { 4806, 10, -4 },
              { -25194, 10, -4 },
              { 4806, 10, -4 },
              { 4806, 10, -4 },
              { 14806, 10, -4 },
              { -30194, 10, -4 },
              { -194, 10, -4 },
              { 20684, 10, -4 },
              { 30194, 10, -4 },
              { 17594, 10, -4 },
              { 30194, 10, -4 },
              { -24118, 10, -4 },
              { -3102, 10, -3 },
              { 9555, 10, -4 },
              { 9555, 10, -4 },
              { 1706, 10, -4 },
              { -35564, 10, -4 },
              { -33294, 10, -4 },
              { -24825, 10, -4 },
              { -5564, 10, -4 },
              { -3294, 10, -4 },
              { 5175, 10, -4 },
              { 3521, 10, -3 },
              { 2349, 10, -3 },
              { 15678, 10, -4 },
              { 11697, 10, -4 },
              { 3521, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                14,
                17,
                18
              },
              aid2 {
                14,
                20,
                17,
                18,
                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 { 448, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 '00000371E07330006000000000000000000000000001200000002C00
00000000000000018000001E04000000000C00C5D804B301830000088C02215210008300802008
184888190800C888202AA85110840000288702A889860000000A00000000000000000000000000
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 "1,3-diethyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hex
ahydropyrimidine-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[(3-methyl-2-thiophenyl)methylidene]-2-sulfa
nylidene-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfa
nylidene-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfa
nylidene-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfa
nylidene-1,3-diazinane-4,6-dione"
      },
      {
        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 "1,3-diethyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hex
ahydropyrimidine-4,6-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H16N2O2S2/c1-4-15-12(17)10(8-11-9(3)6-7-20-11)
13(18)16(5-2)14(15)19/h6-8H,4-5H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "TURLRBKLRFQGTA-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 { 27, 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 "308.06532010"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H16N2O2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "308.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1C(=O)C(=CC2=C(C=CS2)C)C(=O)N(C1=S)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN1C(=O)C(=CC2=C(C=CS2)C)C(=O)N(C1=S)CC"
      },
      {
        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 { 101, 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 "308.06532010"
      }
    },
    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
    }
  }
}