PC-Compound ::= {
  id {
    id cid 4509904
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      14,
      15,
      15,
      15,
      17,
      17,
      17,
      18,
      21,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      24
    },
    aid2 {
      10,
      13,
      19,
      18,
      23,
      16,
      24,
      16,
      20,
      13,
      19,
      31,
      9,
      19,
      33,
      20,
      34,
      11,
      14,
      15,
      25,
      26,
      13,
      14,
      16,
      27,
      28,
      29,
      30,
      18,
      20,
      21,
      22,
      23,
      32,
      35,
      36,
      37,
      38,
      39,
      40,
      41
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      conformers {
        {
          x {
            { 62633, 10, -4 },
            { 71863, 10, -4 },
            { 9635, 10, -3 },
            { 29511, 10, -4 },
            { 34863, 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 },
            { 80524, 10, -4 },
            { 89659, 10, -4 },
            { 63203, 10, -4 },
            { 71863, 10, -4 },
            { 81569, 10, -4 },
            { 91738, 10, -4 },
            { 9135, 10, -3 },
            { 2, 10, 0 },
            { 70561, 10, -4 },
            { 69728, 10, -4 },
            { 45898, 10, -4 },
            { 55689, 10, -4 },
            { 58832, 10, -4 },
            { 67017, 10, -4 },
            { 49173, 10, -4 },
            { 76961, 10, -4 },
            { 57834, 10, -4 },
            { 77233, 10, -4 },
            { 85674, 10, -4 },
            { 93027, 10, -4 },
            { 97803, 10, -4 },
            { 93872, 10, -4 },
            { 21916, 10, -4 },
            { 14103, 10, -4 },
            { 18084, 10, -4 }
          },
          y {
            { -18083, 10, -4 },
            { -2205, 10, -4 },
            { 36159, 10, -4 },
            { -21684, 10, -4 },
            { -5211, 10, -4 },
            { 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 },
            { 32795, 10, -4 },
            { 28728, 10, -4 },
            { 2795, 10, -4 },
            { 27795, 10, -4 },
            { 4274, 10, -3 },
            { 18946, 10, -4 },
            { 44819, 10, -4 },
            { -18594, 10, -4 },
            { -39151, 10, -4 },
            { -31224, 10, -4 },
            { -32609, 10, -4 },
            { -42297, 10, -4 },
            { -50483, 10, -4 },
            { -47341, 10, -4 },
            { 895, 10, -4 },
            { 46889, 10, -4 },
            { 15895, 10, -4 },
            { 14695, 10, -4 },
            { 17657, 10, -4 },
            { 12881, 10, -4 },
            { 20235, 10, -4 },
            { 50483, 10, -4 },
            { -12697, 10, -4 },
            { -16678, 10, -4 },
            { -2449, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              3,
              3,
              10,
              12,
              12,
              17,
              17,
              21
            },
            aid2 {
              10,
              13,
              18,
              23,
              14,
              13,
              14,
              18,
              21,
              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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 491, 10, 0 }
    },
    {
      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 6
    },
    {
      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 3
    },
    {
      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 5
    },
    {
      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 '00000371E0733800600000000000000000000000000122400000000000
00000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D80083088065281B
5EA819064CC88C263EECB59B8619E8F6E01368E9E7BF48000E0000000000000000000000000000
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
 5-ethyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]thiophene-3-ca
rboxylate"
    },
    {
      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 "5-ethyl-2-[[[[(2-methyl-3-furanyl)-oxomethyl]hydrazo]-sulfan
ylidenemethyl]amino]-3-thiophenecarboxylic 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
 5-ethyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]thiophene-3-ca
rboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 5-ethyl-2-[[(2-methylfuran-3-yl)carbonylamino]carbamothioylamino]thiophene-3-
carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-ethyl-2-[[(2-methyl-3-furoyl)amino]thiocarbamoylamino]thio
phene-3-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/C15H17N3O4S2/c1-4-9-7-11(14(20)21-3)13(24-9)16-15(2
3)18-17-12(19)10-5-6-22-8(10)2/h5-7H,4H2,1-3H3,(H,17,19)(H2,16,18,23)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ZHAOMNRVWLXZJX-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 { 34, 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 { 367066048, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H17N3O4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 36744318, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=C(OC=C2)C)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 "CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=C(OC=C2)C)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 { 153, 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 { 367066048, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    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 14
  }
}