PC-Compound ::= {
  id {
    id cid 6274041
  },
  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
    },
    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,
      c,
      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,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      29,
      29,
      29
    },
    aid2 {
      11,
      19,
      19,
      16,
      23,
      17,
      23,
      13,
      28,
      29,
      28,
      10,
      13,
      19,
      10,
      14,
      32,
      30,
      31,
      13,
      15,
      15,
      18,
      20,
      22,
      24,
      33,
      17,
      18,
      21,
      34,
      21,
      35,
      36,
      25,
      28,
      37,
      38,
      26,
      39,
      27,
      40,
      27,
      41,
      42,
      43,
      44,
      45
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop 1,
      lbottom 13,
      right 15,
      rtop 33,
      rbottom 12,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 71417, 10, -4 },
            { 54781, 10, -4 },
            { 124656, 10, -4 },
            { 124656, 10, -4 },
            { 86939, 10, -4 },
            { 25878, 10, -4 },
            { 3989, 10, -3 },
            { 69726, 10, -4 },
            { 55714, 10, -4 },
            { 65659, 10, -4 },
            { 80553, 10, -4 },
            { 97873, 10, -4 },
            { 79508, 10, -4 },
            { 51646, 10, -4 },
            { 89213, 10, -4 },
            { 115194, 10, -4 },
            { 115194, 10, -4 },
            { 106534, 10, -4 },
            { 64726, 10, -4 },
            { 97873, 10, -4 },
            { 106534, 10, -4 },
            { 41701, 10, -4 },
            { 130492, 10, -4 },
            { 57524, 10, -4 },
            { 37634, 10, -4 },
            { 53457, 10, -4 },
            { 43511, 10, -4 },
            { 35823, 10, -4 },
            { 2, 10, 0 },
            { 65226, 10, -4 },
            { 71675, 10, -4 },
            { 52069, 10, -4 },
            { 89213, 10, -4 },
            { 106534, 10, -4 },
            { 92504, 10, -4 },
            { 106534, 10, -4 },
            { 135101, 10, -4 },
            { 135101, 10, -4 },
            { 6369, 10, -3 },
            { 31468, 10, -4 },
            { 57101, 10, -4 },
            { 4099, 10, -3 },
            { 25016, 10, -4 },
            { 16356, 10, -4 },
            { 14984, 10, -4 }
          },
          y {
            { 23273, 10, -4 },
            { 16887, 10, -4 },
            { 22253, 10, -4 },
            { 6158, 10, -4 },
            { 2569, 10, -4 },
            { -6135, 10, -4 },
            { 4046, 10, -4 },
            { 7181, 10, -4 },
            { -2999, 10, -4 },
            { -1954, 10, -4 },
            { 19206, 10, -4 },
            { 19206, 10, -4 },
            { 926, 10, -3 },
            { -12135, 10, -4 },
            { 24206, 10, -4 },
            { 19206, 10, -4 },
            { 9206, 10, -4 },
            { 24206, 10, -4 },
            { 15842, 10, -4 },
            { 9206, 10, -4 },
            { 4206, 10, -4 },
            { -1318, 10, -3 },
            { 14206, 10, -4 },
            { -20225, 10, -4 },
            { -22316, 10, -4 },
            { -2936, 10, -3 },
            { -30406, 10, -4 },
            { -509, 10, -3 },
            { 1955, 10, -4 },
            { -8139, 10, -4 },
            { -3454, 10, -4 },
            { 2017, 10, -4 },
            { 30406, 10, -4 },
            { 30406, 10, -4 },
            { 6106, 10, -4 },
            { -1994, 10, -4 },
            { 10058, 10, -4 },
            { 18353, 10, -4 },
            { -19577, 10, -4 },
            { -22964, 10, -4 },
            { -34376, 10, -4 },
            { -3607, 10, -3 },
            { 5599, 10, -4 },
            { 6971, 10, -4 },
            { -1689, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              12,
              12,
              14,
              14,
              16,
              16,
              17,
              20,
              22,
              24,
              25,
              26
            },
            aid2 {
              18,
              20,
              22,
              24,
              17,
              18,
              21,
              21,
              25,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  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 { 7, 10, 2 }
    },
    {
      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 8
    },
    {
      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 6
    },
    {
      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 '00000371E07B3800600000000000000000000000000162400000306000
000000000048014000001E04100000000C0C81D80733CE83C004088C0225D25800820800652218
0888810EECC89D263AC4B59BA431AA6ED3134EE9E798C8308E2000010000024000400002000004
8000000000000000'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
 2-[[(5E)-5-(1,3-benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]me
thylamino]benzoate"
    },
    {
      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 "2-[[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfany
lidene-3-thiazolidinyl]methylamino]benzoic 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
 2-[[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazo
lidin-3-yl]methylamino]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxidanylidene-2-sulfanylidene-
1,3-thiazolidin-3-yl]methylamino]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[[(5E)-4-keto-5-piperonylidene-2-thioxo-thiazolidin-3-yl]m
ethylamino]benzoic 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/C20H16N2O5S2/c1-25-19(24)13-4-2-3-5-14(13)21-10-22-
18(23)17(29-20(22)28)9-12-6-7-15-16(8-12)27-11-26-15/h2-9,21H,10-11H2,1H3/b17-
9+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ZVFRZVYIXBIXHY-RQZCQDPDSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 5, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 428050064, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C20H16N2O5S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 42848144, 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)C1=CC=CC=C1NCN2C(=O)C(=CC3=CC4=C(C=C3)OCO4)SC2=S"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)C1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC4=C(C=C3)OCO4)/SC2=S"
    },
    {
      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 { 428050064, 10, -6 }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}