PC-Compound ::= {
  id {
    id cid 6286992
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      n,
      n,
      n,
      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,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22
    },
    aid2 {
      23,
      8,
      11,
      10,
      16,
      10,
      13,
      14,
      9,
      11,
      11,
      16,
      33,
      9,
      10,
      12,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      17,
      19,
      20,
      18,
      18,
      34,
      35,
      21,
      36,
      22,
      37,
      23,
      38,
      23,
      39
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 17,
      ltop 15,
      lbottom 34,
      right 18,
      rtop 35,
      rbottom 16,
      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
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 54071, 10, -4 },
            { 52791, 10, -4 },
            { 2866, 10, -3 },
            { 66804, 10, -4 },
            { 37891, 10, -4 },
            { 45981, 10, -4 },
            { 50981, 10, -4 },
            { 40981, 10, -4 },
            { 56859, 10, -4 },
            { 45981, 10, -4 },
            { 35103, 10, -4 },
            { 72682, 10, -4 },
            { 70871, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 40119, 10, -4 },
            { 31459, 10, -4 },
            { 30087, 10, -4 },
            { 77698, 10, -4 },
            { 76326, 10, -4 },
            { 67666, 10, -4 },
            { 65207, 10, -4 },
            { 73393, 10, -4 },
            { 76535, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 }
          },
          y {
            { -51307, 10, -4 },
            { 24571, 10, -4 },
            { 51307, 10, -4 },
            { 8693, 10, -4 },
            { 41126, 10, -4 },
            { 24571, 10, -4 },
            { 8693, 10, -4 },
            { 34081, 10, -4 },
            { 34081, 10, -4 },
            { 42172, 10, -4 },
            { 18693, 10, -4 },
            { 42172, 10, -4 },
            { 49216, 10, -4 },
            { 31991, 10, -4 },
            { -21307, 10, -4 },
            { 3693, 10, -4 },
            { -11307, 10, -4 },
            { -6307, 10, -4 },
            { -26307, 10, -4 },
            { -26307, 10, -4 },
            { -36307, 10, -4 },
            { -36307, 10, -4 },
            { -41307, 10, -4 },
            { 45816, 10, -4 },
            { 47188, 10, -4 },
            { 38527, 10, -4 },
            { 45572, 10, -4 },
            { 54232, 10, -4 },
            { 52861, 10, -4 },
            { 29469, 10, -4 },
            { 26327, 10, -4 },
            { 34513, 10, -4 },
            { 5593, 10, -4 },
            { -8207, 10, -4 },
            { -9407, 10, -4 },
            { -23207, 10, -4 },
            { -23207, 10, -4 },
            { -39407, 10, -4 },
            { -39407, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              6,
              6,
              8,
              15,
              15,
              19,
              20,
              21,
              22
            },
            aid2 {
              8,
              11,
              9,
              11,
              9,
              19,
              20,
              21,
              22,
              23,
              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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 464, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371E07B3000440000000000000000000000000160000000300000
00000000000001C000001E06100000000C0A81DE24339193C81008AC032572740082F0A9650D39
0998153846C888203AE1DB108421886893024889E70080000E0400000000000000080000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N,N,4-trimethy
l-thiazole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enyl]amino]-N,N,4-tri
methyl-5-thiazolecarboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N,N,4-trimethy
l-1,3-thiazole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N,N,4-trimethy
l-1,3-thiazole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[[(E)-3-(4-chlorophenyl)acryloyl]amino]-N,N,4-trimethyl-th
iazole-5-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C16H16ClN3O2S/c1-10-14(15(22)20(2)3)23-16(18-10)19-
13(21)9-6-11-4-7-12(17)8-5-11/h4-9H,1-3H3,(H,18,19,21)/b9-6+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "FYAXMBJJXPELPA-RMKNXTFCSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 34, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 349065175, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C16H16ClN3O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 34983514, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(SC(=N1)NC(=O)C=CC2=CC=C(C=C2)Cl)C(=O)N(C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(SC(=N1)NC(=O)/C=C/C2=CC=C(C=C2)Cl)C(=O)N(C)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 905, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 349065175, 10, -6 }
    }
  },
  count {
    heavy-atom 23,
    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 5
  }
}