PC-Compounds ::= {
  {
    id {
      id cid 4509898
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        15,
        15,
        15,
        18,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        10,
        13,
        17,
        16,
        21,
        16,
        18,
        23,
        19,
        13,
        17,
        30,
        9,
        17,
        31,
        19,
        32,
        11,
        14,
        15,
        24,
        25,
        13,
        14,
        16,
        26,
        27,
        28,
        29,
        19,
        20,
        22,
        33,
        35,
        36,
        37,
        23,
        34,
        38
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 62633, 10, -4 },
              { 71863, 10, -4 },
              { 29511, 10, -4 },
              { 34863, 10, -4 },
              { 81569, 10, -4 },
              { 63203, 10, -4 },
              { 54543, 10, -4 },
              { 63203, 10, -4 },
              { 71863, 10, -4 },
              { 59543, 10, -4 },
              { 65421, 10, -4 },
              { 46453, 10, -4 },
              { 54543, 10, -4 },
              { 49543, 10, -4 },
              { 61353, 10, -4 },
              { 36942, 10, -4 },
              { 63203, 10, -4 },
              { 80524, 10, -4 },
              { 71863, 10, -4 },
              { 89659, 10, -4 },
              { 2, 10, 0 },
              { 9635, 10, -3 },
              { 9135, 10, -3 },
              { 70561, 10, -4 },
              { 69728, 10, -4 },
              { 45898, 10, -4 },
              { 55689, 10, -4 },
              { 58832, 10, -4 },
              { 67017, 10, -4 },
              { 49173, 10, -4 },
              { 57834, 10, -4 },
              { 77233, 10, -4 },
              { 90948, 10, -4 },
              { 102516, 10, -4 },
              { 21916, 10, -4 },
              { 14103, 10, -4 },
              { 18084, 10, -4 },
              { 93872, 10, -4 }
            },
            y {
              { -18083, 10, -4 },
              { -2205, 10, -4 },
              { -21684, 10, -4 },
              { -5211, 10, -4 },
              { 4274, 10, -3 },
              { 32795, 10, -4 },
              { -2205, 10, -4 },
              { 12795, 10, -4 },
              { 17795, 10, -4 },
              { -27594, 10, -4 },
              { -35684, 10, -4 },
              { -18083, 10, -4 },
              { -12205, 10, -4 },
              { -27594, 10, -4 },
              { -44819, 10, -4 },
              { -14993, 10, -4 },
              { 2795, 10, -4 },
              { 32795, 10, -4 },
              { 27795, 10, -4 },
              { 28728, 10, -4 },
              { -18594, 10, -4 },
              { 36159, 10, -4 },
              { 44819, 10, -4 },
              { -39151, 10, -4 },
              { -31224, 10, -4 },
              { -32609, 10, -4 },
              { -42297, 10, -4 },
              { -50483, 10, -4 },
              { -47341, 10, -4 },
              { 895, 10, -4 },
              { 15895, 10, -4 },
              { 14695, 10, -4 },
              { 22663, 10, -4 },
              { 35511, 10, -4 },
              { -12697, 10, -4 },
              { -16678, 10, -4 },
              { -2449, 10, -3 },
              { 50483, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                10,
                12,
                12,
                18,
                20,
                22
              },
              aid2 {
                10,
                13,
                18,
                23,
                14,
                13,
                14,
                20,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 463, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07338006000000000000000000000000001224000000000
0000000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D8028308806528
1B5EA819C64CC88E263AE4B59F8719A8F6C01368E9E7985F000C00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-ethyl-2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenem
ethyl]amino]-3-thiophenecarboxylic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methyl
 5-ethyl-2-[(furan-2-ylcarbonylamino)carbamothioylamino]thiophene-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-ethyl-2-[(2-furoylamino)thiocarbamoylamino]thiophene-3-c
arboxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H15N3O4S2/c1-3-8-7-9(13(19)20-2)12(23-8)15-14(
22)17-16-11(18)10-5-4-6-21-10/h4-7H,3H2,1-2H3,(H,16,18)(H2,15,17,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KQJWOZIYEZPEOI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 33, 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 "353.05039832"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H15N3O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 153, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "353.05039832"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}