PC-Compound ::= {
  id {
    id cid 4461781
  },
  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 {
      s,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      17,
      17,
      18,
      18,
      19,
      20,
      21,
      21,
      22,
      23,
      23,
      23,
      24,
      24
    },
    aid2 {
      14,
      16,
      16,
      23,
      17,
      24,
      19,
      24,
      15,
      25,
      8,
      12,
      14,
      16,
      14,
      15,
      18,
      25,
      37,
      12,
      13,
      26,
      27,
      28,
      29,
      15,
      30,
      31,
      19,
      20,
      20,
      21,
      22,
      32,
      22,
      33,
      34,
      25,
      35,
      36,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 5322, 10, -3 },
            { 69016, 10, -4 },
            { 12052, 10, -3 },
            { 128637, 10, -4 },
            { 2, 10, 0 },
            { 89016, 10, -4 },
            { 43693, 10, -4 },
            { 5314, 10, -3 },
            { 35956, 10, -4 },
            { 8893, 10, -3 },
            { 26106, 10, -4 },
            { 35844, 10, -4 },
            { 21812, 10, -4 },
            { 43743, 10, -4 },
            { 26196, 10, -4 },
            { 59016, 10, -4 },
            { 113886, 10, -4 },
            { 9893, 10, -3 },
            { 118929, 10, -4 },
            { 103886, 10, -4 },
            { 103973, 10, -4 },
            { 113973, 10, -4 },
            { 73973, 10, -4 },
            { 129618, 10, -4 },
            { 83973, 10, -4 },
            { 26075, 10, -4 },
            { 20055, 10, -4 },
            { 40672, 10, -4 },
            { 33126, 10, -4 },
            { 16946, 10, -4 },
            { 16984, 10, -4 },
            { 10076, 10, -3 },
            { 100899, 10, -4 },
            { 117099, 10, -4 },
            { 75019, 10, -4 },
            { 68136, 10, -4 },
            { 85803, 10, -4 },
            { 135689, 10, -4 },
            { 131506, 10, -4 }
          },
          y {
            { -16394, 10, -4 },
            { -8268, 10, -4 },
            { 2534, 10, -3 },
            { 11442, 10, -4 },
            { -2534, 10, -3 },
            { -8168, 10, -4 },
            { -3394, 10, -4 },
            { -3, 10, -2 },
            { -19668, 10, -4 },
            { 9152, 10, -4 },
            { 528, 10, -4 },
            { 2802, 10, -4 },
            { -8503, 10, -4 },
            { -13394, 10, -4 },
            { -17491, 10, -4 },
            { -8318, 10, -4 },
            { 17937, 10, -4 },
            { 9202, 10, -4 },
            { 9302, 10, -4 },
            { 17887, 10, -4 },
            { 567, 10, -4 },
            { 617, 10, -4 },
            { 417, 10, -4 },
            { 21335, 10, -4 },
            { 467, 10, -4 },
            { 6728, 10, -4 },
            { 1878, 10, -4 },
            { 6692, 10, -4 },
            { 8374, 10, -4 },
            { -4662, 10, -4 },
            { -12393, 10, -4 },
            { 23241, 10, -4 },
            { -4818, 10, -4 },
            { -4737, 10, -4 },
            { 6528, 10, -4 },
            { 2509, 10, -4 },
            { 14506, 10, -4 },
            { 20078, 10, -4 },
            { 2724, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              17,
              17,
              18,
              18,
              19,
              21
            },
            aid2 {
              19,
              20,
              20,
              21,
              22,
              22
            }
          }
        }
      }
    }
  },
  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 { 627, 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 7
    },
    {
      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 4
    },
    {
      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 '00000371C073B800600000000000000000000000000122000000300000
000400000048810000001E0418000000080CC5D007B1CE82C00408A80025527400921901612210
1988010EEC881D2632C4B99BA4302A66D419CEE807B45003000040000200004000008000040000
8000000000000000'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-(1,3-benzodioxol-5-yl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thi
adiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]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 "N-(1,3-benzodioxol-5-yl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thi
adiazolo[3,2-a][1,3]diazepin-2-yl)thio]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(1,3-benzodioxol-5-yl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thi
adiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]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-(1,3-benzodioxol-5-yl)-2-[(8-oxidanylidene-6,7-dihydro-5H-
[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]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-(1,3-benzodioxol-5-yl)-2-[(8-keto-6,7-dihydro-5H-[1,3,4]th
iadiazolo[3,2-a][1,3]diazepin-2-yl)thio]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H14N4O4S2/c20-12-2-1-5-19-14(17-12)25-15(18-19)2
4-7-13(21)16-9-3-4-10-11(6-9)23-8-22-10/h3-4,6H,1-2,5,7-8H2,(H,16,21)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ZWQWIBSINIYAMF-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 { 21, 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 { 378045647, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H14N4O4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 37842606, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CC(=O)N=C2N(C1)N=C(S2)SCC(=O)NC3=CC4=C(C=C3)OCO4"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CC(=O)N=C2N(C1)N=C(S2)SCC(=O)NC3=CC4=C(C=C3)OCO4"
    },
    {
      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 { 143, 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 { 378045647, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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 6
  }
}