PC-Compounds ::= {
  {
    id {
      id cid 19187807
    },
    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
      },
      element {
        s,
        s,
        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,
        c,
        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,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        11,
        13,
        21,
        15,
        22,
        15,
        25,
        28,
        24,
        13,
        21,
        34,
        21,
        24,
        40,
        10,
        11,
        12,
        13,
        15,
        14,
        16,
        17,
        29,
        30,
        31,
        18,
        32,
        19,
        33,
        20,
        35,
        20,
        36,
        37,
        23,
        38,
        39,
        41,
        42,
        43,
        25,
        26,
        27,
        44,
        28,
        45,
        46
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 32601, 10, -4 },
              { 34466, 10, -4 },
              { 62633, 10, -4 },
              { 57281, 10, -4 },
              { 49009, 10, -4 },
              { 36276, 10, -4 },
              { 48479, 10, -4 },
              { 50289, 10, -4 },
              { 37601, 10, -4 },
              { 45691, 10, -4 },
              { 29511, 10, -4 },
              { 37601, 10, -4 },
              { 42601, 10, -4 },
              { 2, 10, 0 },
              { 55202, 10, -4 },
              { 46261, 10, -4 },
              { 2894, 10, -3 },
              { 46261, 10, -4 },
              { 2894, 10, -3 },
              { 37601, 10, -4 },
              { 44411, 10, -4 },
              { 72144, 10, -4 },
              { 79575, 10, -4 },
              { 46222, 10, -4 },
              { 521, 10, -2 },
              { 621, 10, -2 },
              { 6519, 10, -3 },
              { 571, 10, -2 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 },
              { 5163, 10, -3 },
              { 23571, 10, -4 },
              { 54645, 10, -4 },
              { 5163, 10, -3 },
              { 23571, 10, -4 },
              { 37601, 10, -4 },
              { 69233, 10, -4 },
              { 77029, 10, -4 },
              { 56455, 10, -4 },
              { 83724, 10, -4 },
              { 84182, 10, -4 },
              { 75426, 10, -4 },
              { 65744, 10, -4 },
              { 71086, 10, -4 },
              { 571, 10, -2 }
            },
            y {
              { -6271, 10, -4 },
              { 12, 10, -1 },
              { -1218, 10, -3 },
              { -28653, 10, -4 },
              { 45781, 10, -4 },
              { 29226, 10, -4 },
              { 1819, 10, -4 },
              { 19045, 10, -4 },
              { -21659, 10, -4 },
              { -15781, 10, -4 },
              { -15781, 10, -4 },
              { -31659, 10, -4 },
              { -6271, 10, -4 },
              { -18871, 10, -4 },
              { -18871, 10, -4 },
              { -36659, 10, -4 },
              { -36659, 10, -4 },
              { -46659, 10, -4 },
              { -46659, 10, -4 },
              { -51659, 10, -4 },
              { 10955, 10, -4 },
              { -1527, 10, -3 },
              { -8579, 10, -4 },
              { 2818, 10, -3 },
              { 36271, 10, -4 },
              { 36271, 10, -4 },
              { 45781, 10, -4 },
              { 51659, 10, -4 },
              { -12975, 10, -4 },
              { -20787, 10, -4 },
              { -24768, 10, -4 },
              { -33559, 10, -4 },
              { -33559, 10, -4 },
              { 1171, 10, -4 },
              { -49759, 10, -4 },
              { -49759, 10, -4 },
              { -57859, 10, -4 },
              { -20745, 10, -4 },
              { -19087, 10, -4 },
              { 18397, 10, -4 },
              { -13187, 10, -4 },
              { -443, 10, -3 },
              { -3972, 10, -4 },
              { 31255, 10, -4 },
              { 47697, 10, -4 },
              { 57859, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                9,
                9,
                10,
                12,
                12,
                16,
                17,
                18,
                19,
                25,
                26,
                27
              },
              aid2 {
                11,
                13,
                25,
                28,
                10,
                11,
                13,
                16,
                17,
                18,
                19,
                20,
                20,
                26,
                27,
                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 { 583, 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 6
      },
      {
        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 6
      },
      {
        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 '00000371E07B38006000000000000000000000000001224000003000
0000000000000001F000001E04100000000C04A1D802338D82C004488C02A9D2D8028308806528
19088811C64CC88E263AE4B5BF8739A8EEC11378E9E798DFE28E80000000000000000000000000
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 "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxyl
ate"
      },
      {
        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 "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amin
o]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl 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 "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxyla
te"
      },
      {
        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 "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxyla
te"
      },
      {
        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 "ethyl
 2-(furan-2-ylcarbonylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carbox
ylate"
      },
      {
        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 "2-(2-furoylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene
-3-carboxylic acid ethyl 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/C20H18N2O4S2/c1-3-25-19(24)16-15(13-8-5-4-6-9-13)
12(2)28-18(16)22-20(27)21-17(23)14-10-7-11-26-14/h4-11H,3H2,1-2H3,(H2,21,22,23
,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CWGZLZMFPIWCEJ-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 { 52, 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 "414.07079941"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H18N2O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "414.5"
      },
      {
        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(=C1C2=CC=CC=C2)C)NC(=S)NC(=O)C3=CC=CO3"
      },
      {
        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(=C1C2=CC=CC=C2)C)NC(=S)NC(=O)C3=CC=CO3"
      },
      {
        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 { 141, 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 "414.07079941"
      }
    },
    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
    }
  }
}