PC-Compound ::= {
  id {
    id cid 2807606
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      14,
      15,
      15,
      15,
      18,
      18,
      18,
      19,
      19,
      19
    },
    aid2 {
      10,
      14,
      11,
      15,
      16,
      18,
      13,
      17,
      19,
      16,
      17,
      9,
      13,
      20,
      10,
      12,
      16,
      13,
      21,
      22,
      14,
      23,
      24,
      17,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 49543, 10, -4 },
            { 71863, 10, -4 },
            { 29511, 10, -4 },
            { 71863, 10, -4 },
            { 80524, 10, -4 },
            { 34863, 10, -4 },
            { 89184, 10, -4 },
            { 54543, 10, -4 },
            { 54543, 10, -4 },
            { 46453, 10, -4 },
            { 63203, 10, -4 },
            { 62633, 10, -4 },
            { 63203, 10, -4 },
            { 59543, 10, -4 },
            { 71863, 10, -4 },
            { 36942, 10, -4 },
            { 80524, 10, -4 },
            { 2, 10, 0 },
            { 89184, 10, -4 },
            { 49173, 10, -4 },
            { 61082, 10, -4 },
            { 57097, 10, -4 },
            { 6853, 10, -3 },
            { 63187, 10, -4 },
            { 69743, 10, -4 },
            { 65757, 10, -4 },
            { 21916, 10, -4 },
            { 14103, 10, -4 },
            { 18084, 10, -4 },
            { 92284, 10, -4 },
            { 94553, 10, -4 },
            { 86084, 10, -4 }
          },
          y {
            { -37694, 10, -4 },
            { 7694, 10, -4 },
            { -31785, 10, -4 },
            { -12306, 10, -4 },
            { 32694, 10, -4 },
            { -15312, 10, -4 },
            { 17694, 10, -4 },
            { -12306, 10, -4 },
            { -22306, 10, -4 },
            { -28184, 10, -4 },
            { 2694, 10, -4 },
            { -28184, 10, -4 },
            { -7306, 10, -4 },
            { -37694, 10, -4 },
            { 17694, 10, -4 },
            { -25094, 10, -4 },
            { 22694, 10, -4 },
            { -28695, 10, -4 },
            { 37694, 10, -4 },
            { -9206, 10, -4 },
            { 852, 10, -3 },
            { 1618, 10, -4 },
            { -26268, 10, -4 },
            { -4271, 10, -3 },
            { 2352, 10, -3 },
            { 16618, 10, -4 },
            { -22798, 10, -4 },
            { -26779, 10, -4 },
            { -34591, 10, -4 },
            { 32325, 10, -4 },
            { 40794, 10, -4 },
            { 43064, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              9,
              9,
              12
            },
            aid2 {
              10,
              14,
              10,
              12,
              14
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 35, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 8
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0723800600000000000000000000000000120000000000000
000000000000018000001E0410000000080885D002B2C982C004088C0025D25800830080250A10
48881D006CC808263AE0341884118C26D401E8A946880000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 3-[[2-(2-methoxy-2-oxo-ethyl)sulfanylacetyl]amino]thiophene-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-[[2-[(2-methoxy-2-oxoethyl)thio]-1-oxoethyl]amino]-2-thiop
henecarboxylic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 3-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 3-[2-(2-methoxy-2-oxidanylidene-ethyl)sulfanylethanoylamino]thiophene-2-carbo
xylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-[[2-[(2-keto-2-methoxy-ethyl)thio]acetyl]amino]thiophene-2
-carboxylic acid methyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C11H13NO5S2/c1-16-9(14)6-18-5-8(13)12-7-3-4-19-10(7
)11(15)17-2/h3-4H,5-6H2,1-2H3,(H,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "CZXFJAFDGQFIOI-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 21, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 303023515, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C11H13NO5S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 30335462, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CSCC(=O)NC1=C(SC=C1)C(=O)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CSCC(=O)NC1=C(SC=C1)C(=O)OC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 135, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 303023515, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    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 7
  }
}