PC-Compound ::= {
  id {
    id cid 2434777
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      21
    },
    aid2 {
      18,
      12,
      13,
      11,
      13,
      16,
      9,
      11,
      13,
      10,
      16,
      26,
      19,
      21,
      10,
      22,
      23,
      24,
      25,
      12,
      14,
      15,
      27,
      17,
      19,
      18,
      20,
      28,
      29,
      30,
      31,
      21,
      32,
      33
    },
    order {
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 12,
      ltop 2,
      lbottom 11,
      right 14,
      rtop 15,
      rbottom 27,
      parity same,
      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
      },
      conformers {
        {
          x {
            { 90185, 10, -4 },
            { 46456, 10, -4 },
            { 30934, 10, -4 },
            { 63092, 10, -4 },
            { 8205, 10, -3 },
            { 48147, 10, -4 },
            { 66227, 10, -4 },
            { 3732, 10, -3 },
            { 52215, 10, -4 },
            { 6216, 10, -3 },
            { 38366, 10, -4 },
            { 3732, 10, -3 },
            { 53147, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 76172, 10, -4 },
            { 2, 10, 0 },
            { 8024, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 52647, 10, -4 },
            { 46199, 10, -4 },
            { 61727, 10, -4 },
            { 68176, 10, -4 },
            { 62583, 10, -4 },
            { 23291, 10, -4 },
            { 14631, 10, -4 },
            { 80672, 10, -4 },
            { 74224, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 2866, 10, -3 }
          },
          y {
            { 38783, 10, -4 },
            { -7851, 10, -4 },
            { 12853, 10, -4 },
            { -1464, 10, -4 },
            { 20512, 10, -4 },
            { 8241, 10, -4 },
            { 27557, 10, -4 },
            { -33783, 10, -4 },
            { 17376, 10, -4 },
            { 18422, 10, -4 },
            { 6162, 10, -4 },
            { -3783, 10, -4 },
            { -419, 10, -4 },
            { -8783, 10, -4 },
            { -18783, 10, -4 },
            { 28602, 10, -4 },
            { -23783, 10, -4 },
            { 37738, 10, -4 },
            { -23783, 10, -4 },
            { -33783, 10, -4 },
            { -38783, 10, -4 },
            { 23561, 10, -4 },
            { 18876, 10, -4 },
            { 12237, 10, -4 },
            { 16922, 10, -4 },
            { 32573, 10, -4 },
            { -5683, 10, -4 },
            { -20683, 10, -4 },
            { 43923, 10, -4 },
            { 39238, 10, -4 },
            { -20683, 10, -4 },
            { -36883, 10, -4 },
            { -44983, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              15,
              15,
              17,
              20
            },
            aid2 {
              19,
              21,
              17,
              19,
              20,
              21
            }
          }
        }
      }
    }
  },
  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 { 47, 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 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 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 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 '00000371C07330004400000000000000000000000001600000002C0000
000000000000018000001E06100000000C03C1DA443C8093C81008A80231775400828020710230
08D8A03864D84860E2C09191D42008609620C8C9861000000C0000000000000000000000000000
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 "2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(3-pyridylmethylene)thiazoli
din-3-yl]ethyl]acetamide"
    },
    {
      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-chloro-N-[2-[(5Z)-2,4-dioxo-5-(3-pyridinylmethylidene)-3-t
hiazolidinyl]ethyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,
3-thiazolidin-3-yl]ethyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[2-[(5Z)-2,4-bis(oxidanylidene)-5-(pyridin-3-ylmethylidene
)-1,3-thiazolidin-3-yl]ethyl]-2-chloranyl-ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-chloro-N-[2-[(5Z)-2,4-diketo-5-(3-pyridylmethylene)thiazol
idin-3-yl]ethyl]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/C13H12ClN3O3S/c14-7-11(18)16-4-5-17-12(19)10(21-13(
17)20)6-9-2-1-3-15-8-9/h1-3,6,8H,4-5,7H2,(H,16,18)/b10-6-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "IKNRTONYGCGHRA-POHAHGRESA-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 { 32502879, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C13H12ClN3O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 32577068, 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(=CN=C1)C=C2C(=O)N(C(=O)S2)CCNC(=O)CCl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=CN=C1)/C=C\2/C(=O)N(C(=O)S2)CCNC(=O)CCl"
    },
    {
      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 { 105, 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 { 32502879, 10, -5 }
    }
  },
  count {
    heavy-atom 21,
    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 2
  }
}