PC-Compound ::= {
  id {
    id cid 2805320
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      15,
      17,
      17,
      17
    },
    aid2 {
      9,
      12,
      7,
      14,
      10,
      16,
      17,
      16,
      10,
      11,
      22,
      11,
      9,
      10,
      18,
      19,
      20,
      21,
      13,
      16,
      23,
      24,
      14,
      25,
      15,
      26,
      27,
      28,
      29,
      30,
      31
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 71658, 10, -4 },
            { 22788, 10, -4 },
            { 43126, 10, -4 },
            { 85327, 10, -4 },
            { 90679, 10, -4 },
            { 48479, 10, -4 },
            { 30878, 10, -4 },
            { 60068, 10, -4 },
            { 62147, 10, -4 },
            { 50558, 10, -4 },
            { 38968, 10, -4 },
            { 73737, 10, -4 },
            { 35878, 10, -4 },
            { 25878, 10, -4 },
            { 2, 10, 0 },
            { 83248, 10, -4 },
            { 94837, 10, -4 },
            { 66264, 10, -4 },
            { 60931, 10, -4 },
            { 55951, 10, -4 },
            { 61284, 10, -4 },
            { 53086, 10, -4 },
            { 67541, 10, -4 },
            { 72874, 10, -4 },
            { 39522, 10, -4 },
            { 25016, 10, -4 },
            { 16356, 10, -4 },
            { 14984, 10, -4 },
            { 92921, 10, -4 },
            { 100734, 10, -4 },
            { 96753, 10, -4 }
          },
          y {
            { -10346, 10, -4 },
            { 18488, 10, -4 },
            { -1075, 10, -4 },
            { -32999, 10, -4 },
            { -16526, 10, -4 },
            { 15398, 10, -4 },
            { 1261, 10, -3 },
            { 2526, 10, -4 },
            { -7255, 10, -4 },
            { 5616, 10, -4 },
            { 18488, 10, -4 },
            { -20127, 10, -4 },
            { 27999, 10, -4 },
            { 27999, 10, -4 },
            { 36089, 10, -4 },
            { -23217, 10, -4 },
            { -36089, 10, -4 },
            { 2743, 10, -4 },
            { 8666, 10, -4 },
            { -7472, 10, -4 },
            { -13395, 10, -4 },
            { 19546, 10, -4 },
            { -20343, 10, -4 },
            { -26267, 10, -4 },
            { 33014, 10, -4 },
            { 39733, 10, -4 },
            { 41105, 10, -4 },
            { 32444, 10, -4 },
            { -41985, 10, -4 },
            { -38005, 10, -4 },
            { -30192, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              7,
              11,
              13
            },
            aid2 {
              7,
              14,
              11,
              13,
              14
            }
          }
        }
      }
    }
  },
  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 { 275, 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 6
    },
    {
      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 7
    },
    {
      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 '00000371C0733800400000000000000000000000000160000000000000
000000000000018000001E0414000000080485D202B3BC92D00408A900A3F27A00800000252210
211821366C5A80240860898004008842150AE04040000000000000000000000000000000000000
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 "methyl
 2-[3-[(5-methylisoxazol-3-yl)amino]-3-oxo-propyl]sulfanylacetate"
    },
    {
      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-[[3-[(5-methyl-3-isoxazolyl)amino]-3-oxopropyl]thio]acetic
 acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylacetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxidanylidene-propyl]sulfanylethanoa
te"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[[3-keto-3-[(5-methylisoxazol-3-yl)amino]propyl]thio]aceti
c acid methyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H14N2O4S/c1-7-5-8(12-16-7)11-9(13)3-4-17-6-10(14
)15-2/h5H,3-4,6H2,1-2H3,(H,11,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "DYWVLFQMEUTARA-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 { 8, 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 { 258067428, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H14N2O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 25829416, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=NO1)NC(=O)CCSCC(=O)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=CC(=NO1)NC(=O)CCSCC(=O)OC"
    },
    {
      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 { 107, 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 { 258067428, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 10
  }
}