PC-Compound ::= {
  id {
    id cid 4126671
  },
  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
    },
    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,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 5,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      11,
      15,
      20,
      27,
      13,
      14,
      28,
      28,
      8,
      13,
      15,
      17,
      32,
      14,
      16,
      33,
      15,
      36,
      12,
      14,
      29,
      13,
      30,
      31,
      18,
      19,
      20,
      25,
      21,
      34,
      22,
      35,
      24,
      23,
      37,
      23,
      38,
      28,
      26,
      39,
      40,
      41,
      27,
      42,
      43
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 1,
      top 12,
      bottom 14,
      below 29,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 3403, 10, -3 },
            { 25939, 10, -4 },
            { 6001, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 25369, 10, -4 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 4212, 10, -3 },
            { 25369, 10, -4 },
            { 3903, 10, -3 },
            { 2903, 10, -3 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 57456, 10, -4 },
            { 53471, 10, -4 },
            { 48059, 10, -4 },
            { 5672, 10, -3 },
            { 6538, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 6538, 10, -3 },
            { 3732, 10, -3 },
            { 48016, 10, -4 },
            { 25369, 10, -4 },
            { 2, 10, 0 },
            { 42674, 10, -4 },
            { 25385, 10, -4 }
          },
          y {
            { -4806, 10, -4 },
            { -50684, 10, -4 },
            { -19806, 10, -4 },
            { 15194, 10, -4 },
            { 60194, 10, -4 },
            { 60194, 10, -4 },
            { -19806, 10, -4 },
            { -29806, 10, -4 },
            { 15194, 10, -4 },
            { -19806, 10, -4 },
            { 194, 10, -4 },
            { -4806, 10, -4 },
            { -14806, 10, -4 },
            { 10194, 10, -4 },
            { -14806, 10, -4 },
            { 25194, 10, -4 },
            { -34806, 10, -4 },
            { 30194, 10, -4 },
            { 30194, 10, -4 },
            { -44806, 10, -4 },
            { 40194, 10, -4 },
            { 40194, 10, -4 },
            { 45194, 10, -4 },
            { -50684, 10, -4 },
            { -29806, 10, -4 },
            { -60194, 10, -4 },
            { -60194, 10, -4 },
            { 55194, 10, -4 },
            { 3294, 10, -4 },
            { -5882, 10, -4 },
            { 102, 10, -3 },
            { -32906, 10, -4 },
            { 12094, 10, -4 },
            { 27094, 10, -4 },
            { 27094, 10, -4 },
            { -16706, 10, -4 },
            { 43294, 10, -4 },
            { 43294, 10, -4 },
            { -48768, 10, -4 },
            { -23606, 10, -4 },
            { -32906, 10, -4 },
            { -6521, 10, -3 },
            { -6521, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              11,
              16,
              16,
              18,
              19,
              20,
              21,
              22,
              24,
              26
            },
            aid2 {
              20,
              27,
              14,
              18,
              19,
              21,
              22,
              24,
              23,
              23,
              26,
              27
            }
          }
        }
      }
    }
  },
  charge -1,
  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 { 673, 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 8
    },
    {
      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 3
    },
    {
      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 5
    },
    {
      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 '00000371C07BB8006000000000000000000000000001200000003C4000
00000000000001C000001E04180000000C0885D800B1C982E20008AC0225D27800830280E50A10
5BA819006CC8082632E09D9184310864D401E8C9879DD9239E0800000000000000100000000000
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 "4-[[2-imino-4-oxo-3-[1-(2-thienyl)vinylamino]-1,3-thiazinane
-6-carbonyl]amino]benzoate"
    },
    {
      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 "4-[[[2-imino-4-oxo-3-(1-thiophen-2-ylethenylamino)-1,3-thiaz
inan-6-yl]-oxomethyl]amino]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[[2-imino-4-oxo-3-(1-thiophen-2-ylethenylamino)-1,3-thiazi
nane-6-carbonyl]amino]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[[2-azanylidene-4-oxidanylidene-3-(1-thiophen-2-ylethenyla
mino)-1,3-thiazinan-6-yl]carbonylamino]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-[[2-imino-4-keto-3-[1-(2-thienyl)vinylamino]-1,3-thiazinan
e-6-carbonyl]amino]benzoate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C18H16N4O4S2/c1-10(13-3-2-8-27-13)21-22-15(23)9-14(
28-18(22)19)16(24)20-12-6-4-11(5-7-12)17(25)26/h2-8,14,19,21H,1,9H2,(H,20,24)(
H,25,26)/p-1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "JWHBZIKLGSZDEO-UHFFFAOYSA-M"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 35, 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 { 415053472, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C18H15N4O4S2-"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 4154661, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C=C(C1=CC=CS1)NN2C(=O)CC(SC2=N)C(=O)NC3=CC=C(C=C3)C(=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C=C(C1=CC=CS1)NN2C(=O)CC(SC2=N)C(=O)NC3=CC=C(C=C3)C(=O)[O-]"
    },
    {
      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 { 179, 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 { 415053472, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 14
  }
}