PC-Compound ::= {
  id {
    id cid 5905125
  },
  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
    },
    element {
      s,
      s,
      s,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      13,
      13,
      13,
      16,
      17,
      17,
      17
    },
    aid2 {
      11,
      14,
      14,
      15,
      18,
      16,
      15,
      16,
      24,
      9,
      12,
      8,
      14,
      15,
      18,
      25,
      18,
      29,
      30,
      12,
      19,
      20,
      13,
      21,
      22,
      23,
      17,
      26,
      27,
      28
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 9,
      right 12,
      rtop 11,
      rbottom 13,
      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
      },
      conformers {
        {
          x {
            { 75434, 10, -4 },
            { 93034, 10, -4 },
            { 36197, 10, -4 },
            { 115987, 10, -4 },
            { 110635, 10, -4 },
            { 5106, 10, -3 },
            { 88034, 10, -4 },
            { 98034, 10, -4 },
            { 4155, 10, -3 },
            { 24608, 10, -4 },
            { 68002, 10, -4 },
            { 58492, 10, -4 },
            { 56412, 10, -4 },
            { 84944, 10, -4 },
            { 101124, 10, -4 },
            { 118066, 10, -4 },
            { 127577, 10, -4 },
            { 34118, 10, -4 },
            { 72888, 10, -4 },
            { 65091, 10, -4 },
            { 50348, 10, -4 },
            { 55123, 10, -4 },
            { 62477, 10, -4 },
            { 111924, 10, -4 },
            { 4026, 10, -3 },
            { 125661, 10, -4 },
            { 133474, 10, -4 },
            { 129493, 10, -4 },
            { 2, 10, 0 },
            { 23318, 10, -4 }
          },
          y {
            { -8747, 10, -4 },
            { -11535, 10, -4 },
            { 14928, 10, -4 },
            { 7725, 10, -4 },
            { -8747, 10, -4 },
            { 1545, 10, -4 },
            { 3853, 10, -4 },
            { 3853, 10, -4 },
            { -1545, 10, -4 },
            { 2056, 10, -4 },
            { -2056, 10, -4 },
            { -5146, 10, -4 },
            { -14928, 10, -4 },
            { -5657, 10, -4 },
            { -5657, 10, -4 },
            { -2056, 10, -4 },
            { -5146, 10, -4 },
            { 5146, 10, -4 },
            { 1761, 10, -4 },
            { 3418, 10, -4 },
            { -13639, 10, -4 },
            { -20992, 10, -4 },
            { -16217, 10, -4 },
            { -14812, 10, -4 },
            { -761, 10, -3 },
            { -11043, 10, -4 },
            { -7062, 10, -4 },
            { 75, 10, -3 },
            { 6205, 10, -4 },
            { -4008, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              7,
              7,
              8
            },
            aid2 {
              14,
              15,
              8,
              14,
              15
            }
          }
        }
      }
    }
  },
  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 { 35, 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 7
    },
    {
      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 3
    },
    {
      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 5
    },
    {
      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 '00000371C073A000600000000000000000000000000160000000000000
000000000000018000001E0418000000080885C000831002E200082E0101303000100102400019
050000100000800000200800000000101902000000000000000000000000000000000000000000
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-[(2E)-2-(carbamothioylhydrazono)propyl]sulfanyl-1,3,4-t
hiadiazol-2-yl]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-[[(2E)-2-(carbamothioylhydrazinylidene)propyl]thio]-1,3
,4-thiadiazol-2-yl]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-[(2E)-2-(carbamothioylhydrazinylidene)propyl]sulfanyl-1
,3,4-thiadiazol-2-yl]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-[(2E)-2-(carbamothioylhydrazinylidene)propyl]sulfanyl-1
,3,4-thiadiazol-2-yl]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-[[(2E)-2-(thiocarbamoylhydrazono)propyl]thio]-1,3,4-thi
adiazol-2-yl]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/C8H12N6OS3/c1-4(11-12-6(9)16)3-17-8-14-13-7(18-8)10
-5(2)15/h3H2,1-2H3,(H3,9,12,16)(H,10,13,15)/b11-4+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "NZTVDSMSVDXPMG-NYYWCZLTSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 3, 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 { 304023472, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C8H12N6OS3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 30441548, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(=NNC(=S)N)CSC1=NN=C(S1)NC(=O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C/C(=N\NC(=S)N)/CSC1=NN=C(S1)NC(=O)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 { 191, 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 { 304023472, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 15
  }
}