PC-Compounds ::= {
  {
    id {
      id cid 3916522
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        10,
        11,
        11,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17
      },
      aid2 {
        8,
        17,
        13,
        9,
        12,
        9,
        13,
        14,
        12,
        13,
        19,
        9,
        10,
        12,
        10,
        11,
        18,
        15,
        16,
        20,
        21,
        22,
        17,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 9,
        lbottom 12,
        right 10,
        rtop 8,
        rbottom 18,
        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
        },
        conformers {
          {
            x {
              { 34782, 10, -4 },
              { 79128, 10, -4 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 26691, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 2, 10, 0 },
              { 24612, 10, -4 },
              { 25, 10, -1 },
              { 44487, 10, -4 },
              { 75837, 10, -4 },
              { 55608, 10, -4 },
              { 61808, 10, -4 },
              { 68008, 10, -4 },
              { 13834, 10, -4 },
              { 30677, 10, -4 },
              { 23323, 10, -4 },
              { 18548, 10, -4 },
              { 22478, 10, -4 }
            },
            y {
              { -4945, 10, -4 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 9067, 10, -4 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 1636, 10, -4 },
              { 18849, 10, -4 },
              { -7024, 10, -4 },
              { 162, 10, -2 },
              { 81, 10, -2 },
              { -2, 10, 0 },
              { -262, 10, -2 },
              { -2, 10, 0 },
              { 2284, 10, -4 },
              { 20138, 10, -4 },
              { 24913, 10, -4 },
              { 1756, 10, -3 },
              { -12688, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                8,
                11,
                15
              },
              aid2 {
                8,
                17,
                10,
                11,
                15,
                17
              }
            }
          }
        }
      }
    },
    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 { 42, 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 "2021.05.07"
        },
        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 1
      },
      {
        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 '00000371C07330006000000000000000000000000001200000002C00
00000000000000018000001E04100000000C0085D804B30183C000088C02215210008300802008
194888190800C888202AA851108400002883022889860000000A00000000000000000000000000
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-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahy
dropyrimidine-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 "2021.05.07"
        },
        value sval "1-methyl-5-[(3-methyl-2-thiophenyl)methylidene]-2-sulfanyl
idene-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 "2021.05.07"
        },
        value sval "1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanyl
idene-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 "2021.05.07"
        },
        value sval "1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanyl
idene-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 "2021.05.07"
        },
        value sval "1-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanyl
idene-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 "2021.05.07"
        },
        value sval "1-methyl-5-[(3-methyl-2-thienyl)methylene]-2-thioxo-hexahy
dropyrimidine-4,6-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H10N2O2S2/c1-6-3-4-17-8(6)5-7-9(14)12-11(16)13
(2)10(7)15/h3-5H,1-2H3,(H,12,14,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JGVPOYPATDMBCN-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 { 18, 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 "266.01836991"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H10N2O2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "266.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(SC=C1)C=C2C(=O)NC(=S)N(C2=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(SC=C1)C=C2C(=O)NC(=S)N(C2=O)C"
      },
      {
        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 { 11, 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 "266.01836991"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}