PC-Compounds ::= {
  {
    id {
      id cid 1830852
    },
    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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        12,
        13,
        17,
        15,
        18,
        16,
        19,
        15,
        16,
        21,
        12,
        17,
        32,
        17,
        21,
        35,
        11,
        13,
        14,
        12,
        15,
        16,
        29,
        30,
        31,
        22,
        33,
        34,
        23,
        36,
        37,
        21,
        24,
        25,
        38,
        39,
        40,
        41,
        42,
        43,
        26,
        44,
        27,
        45,
        28,
        46,
        28,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 48556, 10, -4 },
              { 39326, 10, -4 },
              { 81678, 10, -4 },
              { 35823, 10, -4 },
              { 76326, 10, -4 },
              { 49836, 10, -4 },
              { 30665, 10, -4 },
              { 56646, 10, -4 },
              { 47986, 10, -4 },
              { 61646, 10, -4 },
              { 64736, 10, -4 },
              { 56646, 10, -4 },
              { 51646, 10, -4 },
              { 67524, 10, -4 },
              { 74247, 10, -4 },
              { 45768, 10, -4 },
              { 47986, 10, -4 },
              { 91189, 10, -4 },
              { 29945, 10, -4 },
              { 39326, 10, -4 },
              { 39326, 10, -4 },
              { 9862, 10, -3 },
              { 2, 10, 0 },
              { 47986, 10, -4 },
              { 30665, 10, -4 },
              { 47986, 10, -4 },
              { 30665, 10, -4 },
              { 39326, 10, -4 },
              { 7254, 10, -3 },
              { 71168, 10, -4 },
              { 62508, 10, -4 },
              { 62016, 10, -4 },
              { 88278, 10, -4 },
              { 96075, 10, -4 },
              { 53355, 10, -4 },
              { 35518, 10, -4 },
              { 28236, 10, -4 },
              { 102769, 10, -4 },
              { 103228, 10, -4 },
              { 94472, 10, -4 },
              { 19352, 10, -4 },
              { 13834, 10, -4 },
              { 20648, 10, -4 },
              { 53355, 10, -4 },
              { 25296, 10, -4 },
              { 53355, 10, -4 },
              { 25296, 10, -4 },
              { 39326, 10, -4 }
            },
            y {
              { 19571, 10, -4 },
              { 3693, 10, -4 },
              { 23172, 10, -4 },
              { 36126, 10, -4 },
              { 6699, 10, -4 },
              { 46307, 10, -4 },
              { -11307, 10, -4 },
              { 3693, 10, -4 },
              { -11307, 10, -4 },
              { 29081, 10, -4 },
              { 19571, 10, -4 },
              { 13693, 10, -4 },
              { 29081, 10, -4 },
              { 37172, 10, -4 },
              { 16481, 10, -4 },
              { 37172, 10, -4 },
              { -1307, 10, -4 },
              { 20082, 10, -4 },
              { 44216, 10, -4 },
              { -26307, 10, -4 },
              { -16307, 10, -4 },
              { 26773, 10, -4 },
              { 43171, 10, -4 },
              { -31307, 10, -4 },
              { -31307, 10, -4 },
              { -41307, 10, -4 },
              { -41307, 10, -4 },
              { -46307, 10, -4 },
              { 33527, 10, -4 },
              { 42188, 10, -4 },
              { 40816, 10, -4 },
              { 593, 10, -4 },
              { 14608, 10, -4 },
              { 16265, 10, -4 },
              { -14407, 10, -4 },
              { 46934, 10, -4 },
              { 50176, 10, -4 },
              { 22166, 10, -4 },
              { 30922, 10, -4 },
              { 31381, 10, -4 },
              { 49337, 10, -4 },
              { 42523, 10, -4 },
              { 37005, 10, -4 },
              { -28207, 10, -4 },
              { -28207, 10, -4 },
              { -44407, 10, -4 },
              { -44407, 10, -4 },
              { -52507, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                10,
                10,
                11,
                20,
                20,
                24,
                25,
                26,
                27
              },
              aid2 {
                12,
                13,
                11,
                13,
                12,
                24,
                25,
                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 { 595, 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 7
      },
      {
        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 8
      },
      {
        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 '00000371E07B38006000000000000000000000000001200000003000
0000000000000001C000001E04100000000C00A1D802338982C004088C0221D258008300806508
19088811004CC888263AE0B5998631886EC10368E9E798BF0A8E80000000000000000000000000
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 "diethyl
 5-(benzoylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate"
      },
      {
        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-[[benzamido(sulfanylidene)methyl]amino]-3-methylthiophen
e-2,4-dicarboxylic acid diethyl ester"
      },
      {
        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 "diethyl
 5-(benzoylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate"
      },
      {
        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 "diethyl
 5-(benzoylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate"
      },
      {
        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 "diethyl
 3-methyl-5-(phenylcarbonylcarbamothioylamino)thiophene-2,4-dicarboxylate"
      },
      {
        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-(benzoylthiocarbamoylamino)-3-methyl-thiophene-2,4-dicar
boxylic acid diethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H20N2O5S2/c1-4-25-17(23)13-11(3)14(18(24)26-5-
2)28-16(13)21-19(27)20-15(22)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H2,20,21,22,
27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SWQDSFHQBYSXSR-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 { 47, 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 "420.08136409"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H20N2O5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "420.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CC=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 { 154, 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 "420.08136409"
      }
    },
    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
    }
  }
}