PC-Compound ::= {
  id {
    id cid 2936575
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      19
    },
    aid2 {
      18,
      9,
      13,
      11,
      12,
      13,
      15,
      28,
      11,
      13,
      23,
      12,
      14,
      24,
      10,
      11,
      20,
      12,
      21,
      22,
      15,
      16,
      17,
      18,
      25,
      19,
      26,
      19,
      27
    },
    order {
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 2,
      top 10,
      bottom 11,
      below 20,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 69146, 10, -4 },
            { 53624, 10, -4 },
            { 6001, 10, -3 },
            { 85782, 10, -4 },
            { 25369, 10, -4 },
            { 70837, 10, -4 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 61056, 10, -4 },
            { 5135, 10, -3 },
            { 75837, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 60335, 10, -4 },
            { 4923, 10, -3 },
            { 45244, 10, -4 },
            { 73359, 10, -4 },
            { 3732, 10, -3 },
            { 5672, 10, -3 },
            { 2866, 10, -3 },
            { 4269, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { -33844, 10, -4 },
            { 12088, 10, -4 },
            { 32792, 10, -4 },
            { -3844, 10, -4 },
            { 18475, 10, -4 },
            { -13844, 10, -4 },
            { 2818, 10, -3 },
            { -3844, 10, -4 },
            { 16156, 10, -4 },
            { 11156, 10, -4 },
            { 26101, 10, -4 },
            { 1156, 10, -4 },
            { 1952, 10, -3 },
            { -13844, 10, -4 },
            { -18844, 10, -4 },
            { -18844, 10, -4 },
            { -28844, 10, -4 },
            { -28844, 10, -4 },
            { -33844, 10, -4 },
            { 9964, 10, -4 },
            { 16982, 10, -4 },
            { 10079, 10, -4 },
            { 33844, 10, -4 },
            { -744, 10, -4 },
            { -15744, 10, -4 },
            { -31944, 10, -4 },
            { -40044, 10, -4 },
            { -16944, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              14,
              14,
              15,
              16,
              17,
              18
            },
            aid2 {
              10,
              15,
              16,
              17,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  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 { 406, 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 5
    },
    {
      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 3
    },
    {
      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 '00000371C0733800440000000000000000000000000160000000300000
000000000000010000001E0610080000080E85D020B0C682C00208880025525000820000612710
088801076E880A2632F3939384700864D431D8D807954000000020000002001000004000000400
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(5-chloro-2-hydroxy-phenyl)-2-(2,4-dioxothiazolidin-5-yl)a
cetamide"
    },
    {
      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 "N-(5-chloro-2-hydroxyphenyl)-2-(2,4-dioxo-5-thiazolidinyl)ac
etamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(5-chloro-2-hydroxyphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-
yl)acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-yl]-N-(5-chloran
yl-2-oxidanyl-phenyl)ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(5-chloro-2-hydroxy-phenyl)-2-(2,4-diketothiazolidin-5-yl)
acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C11H9ClN2O4S/c12-5-1-2-7(15)6(3-5)13-9(16)4-8-10(17
)14-11(18)19-8/h1-3,8,15H,4H2,(H,13,16)(H,14,17,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "FKZKILQRORLFPR-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 { 12, 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 { 299997155, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C11H9ClN2O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 30071816, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=C(C=C1Cl)NC(=O)CC2C(=O)NC(=O)S2)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=C(C=C1Cl)NC(=O)CC2C(=O)NC(=O)S2)O"
    },
    {
      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 { 121, 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 { 299997155, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 50
  }
}