PC-Compound ::= {
  id {
    id cid 4851616
  },
  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
    },
    element {
      cl,
      s,
      s,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      21,
      21,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      29
    },
    aid2 {
      28,
      12,
      16,
      13,
      24,
      20,
      10,
      11,
      12,
      7,
      10,
      12,
      20,
      21,
      39,
      30,
      13,
      14,
      15,
      17,
      18,
      31,
      19,
      32,
      20,
      33,
      34,
      23,
      35,
      22,
      36,
      22,
      37,
      25,
      26,
      38,
      24,
      40,
      41,
      27,
      30,
      28,
      42,
      29,
      43,
      29,
      44
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      triple,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 84179, 10, -4 },
            { 63301, 10, -4 },
            { 71391, 10, -4 },
            { 58301, 10, -4 },
            { 55211, 10, -4 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 68301, 10, -4 },
            { 80902, 10, -4 },
            { 63301, 10, -4 },
            { 74179, 10, -4 },
            { 82981, 10, -4 },
            { 88334, 10, -4 },
            { 54641, 10, -4 },
            { 71089, 10, -4 },
            { 92492, 10, -4 },
            { 97844, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 99923, 10, -4 },
            { 79179, 10, -4 },
            { 87269, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 78374, 10, -4 },
            { 87044, 10, -4 },
            { 5252, 10, -3 },
            { 48535, 10, -4 },
            { 65192, 10, -4 },
            { 93781, 10, -4 },
            { 102452, 10, -4 },
            { 10582, 10, -3 },
            { 40611, 10, -4 },
            { 79179, 10, -4 },
            { 93166, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 45981, 10, -4 }
          },
          y {
            { -49434, 10, -4 },
            { 566, 10, -4 },
            { 34045, 10, -4 },
            { -19434, 10, -4 },
            { 16444, 10, -4 },
            { 25955, 10, -4 },
            { 16444, 10, -4 },
            { -19434, 10, -4 },
            { -24434, 10, -4 },
            { 25955, 10, -4 },
            { 13354, 10, -4 },
            { 10566, 10, -4 },
            { 34045, 10, -4 },
            { 3573, 10, -4 },
            { 20046, 10, -4 },
            { -4434, 10, -4 },
            { 43556, 10, -4 },
            { 483, 10, -4 },
            { 16955, 10, -4 },
            { -14434, 10, -4 },
            { -29434, 10, -4 },
            { 7174, 10, -4 },
            { 49434, 10, -4 },
            { 43556, 10, -4 },
            { -34434, 10, -4 },
            { -34434, 10, -4 },
            { -44434, 10, -4 },
            { -44434, 10, -4 },
            { -49434, 10, -4 },
            { -29434, 10, -4 },
            { -576, 10, -4 },
            { 2611, 10, -3 },
            { 1393, 10, -4 },
            { -551, 10, -3 },
            { 45472, 10, -4 },
            { -5582, 10, -4 },
            { 21104, 10, -4 },
            { 5258, 10, -4 },
            { -16334, 10, -4 },
            { 55634, 10, -4 },
            { 45472, 10, -4 },
            { -31334, 10, -4 },
            { -47534, 10, -4 },
            { -55634, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              5,
              5,
              6,
              6,
              7,
              11,
              11,
              13,
              14,
              15,
              17,
              18,
              19,
              21,
              21,
              23,
              25,
              26,
              27,
              28
            },
            aid2 {
              13,
              24,
              10,
              12,
              7,
              10,
              12,
              14,
              15,
              17,
              18,
              19,
              23,
              22,
              22,
              25,
              26,
              24,
              27,
              28,
              29,
              29
            }
          }
        }
      }
    }
  },
  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 { 64, 10, 1 }
    },
    {
      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 6
    },
    {
      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 6
    },
    {
      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 '00000371C07BA000640000000000000000000000000162400000306000
00000000000001F400001E06180000000C0A85DB20B1D187CC1008BE0627727400B3D0AB610FB0
5D883820669888A8A2E19B91842008609C02E8C82F1080000E0400000002020000080000000404
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 "N-(5-chloro-2-cyano-phenyl)-2-[[4-phenyl-5-(2-thienyl)-1,2,4
-triazol-3-yl]sulfanyl]acetamide"
    },
    {
      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 "N-(5-chloro-2-cyanophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,
4-triazol-3-yl)thio]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(5-chloro-2-cyanophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,
4-triazol-3-yl)sulfanyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(5-chloranyl-2-cyano-phenyl)-2-[(4-phenyl-5-thiophen-2-yl-
1,2,4-triazol-3-yl)sulfanyl]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(5-chloro-2-cyano-phenyl)-2-[[4-phenyl-5-(2-thienyl)-1,2,4
-triazol-3-yl]thio]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C21H14ClN5OS2/c22-15-9-8-14(12-23)17(11-15)24-19(28
)13-30-21-26-25-20(18-7-4-10-29-18)27(21)16-5-2-1-3-6-16/h1-11H,13H2,(H,24,28)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "WQAMNNFHJKDFHR-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 51, 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 { 45103283, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C21H14ClN5OS2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 45195176, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)Cl)C#N)C4=CC=CS4"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)Cl)C#N)C4=CC=CS4"
    },
    {
      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 { 137, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 45103283, 10, -5 }
    }
  },
  count {
    heavy-atom 30,
    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 3
  }
}