PC-Compound ::= {
  id {
    id cid 5464844
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      21,
      21,
      21
    },
    aid2 {
      11,
      14,
      20,
      21,
      12,
      19,
      20,
      7,
      10,
      24,
      11,
      25,
      11,
      19,
      10,
      12,
      13,
      22,
      15,
      16,
      23,
      17,
      20,
      18,
      26,
      18,
      27,
      19,
      28,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop 12,
      lbottom 13,
      right 10,
      rtop 22,
      rbottom 6,
      parity opposite,
      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,
        31,
        32
      },
      conformers {
        {
          x {
            { 80622, 10, -4 },
            { 106603, 10, -4 },
            { 2866, 10, -3 },
            { 80622, 10, -4 },
            { 97942, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 89282, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 89282, 10, -4 },
            { 2, 10, 0 },
            { 80622, 10, -4 },
            { 97942, 10, -4 },
            { 115263, 10, -4 },
            { 45981, 10, -4 },
            { 4269, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 14631, 10, -4 },
            { 2866, 10, -3 },
            { 94651, 10, -4 },
            { 14631, 10, -4 },
            { 112163, 10, -4 },
            { 120632, 10, -4 },
            { 118363, 10, -4 }
          },
          y {
            { -1, 10, 0 },
            { -5, 10, -1 },
            { -2, 10, 0 },
            { 2, 10, 0 },
            { -2, 10, 0 },
            { -5, 10, -1 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { -1, 10, 0 },
            { -5, 10, -1 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 1, 10, 0 },
            { 5, 10, -1 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -1, 10, 0 },
            { -1, 10, 0 },
            { -162, 10, -2 },
            { 81, 10, -2 },
            { 12, 10, -2 },
            { -162, 10, -2 },
            { -81, 10, -2 },
            { 162, 10, -2 },
            { 81, 10, -2 },
            { 81, 10, -2 },
            { -15369, 10, -4 },
            { -131, 10, -2 },
            { -4631, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              8,
              8,
              14,
              17
            },
            aid2 {
              11,
              14,
              11,
              19,
              17,
              19
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 644, 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 2
    },
    {
      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 '00000371C0733800400000000000000000000000000000000000204000
000000000000000000001E04180000000C04C1C006030802620408A802A1D67C00801001600012
08288100004808040000210000100000800008A1C2000000000000000000000000000000000000
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
 4-oxo-2-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-1,3-thia
zine-6-carboxylate"
    },
    {
      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-oxo-2-[[(E)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydr
azo]-1,3-thiazine-6-carboxylic 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
 4-oxo-2-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-1,3-thi
azine-6-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 4-oxidanylidene-2-[2-[(E)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl
]hydrazinyl]-1,3-thiazine-6-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-keto-2-[N
'-[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-1,3-thiazine-6-ca
rboxylic 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/C13H11N3O4S/c1-20-12(19)10-6-11(18)15-13(21-10)16-1
4-7-8-4-2-3-5-9(8)17/h2-7,14H,1H3,(H,15,16,18)/b8-7+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "FCCJLKUWDKMAEY-BQYQJAHWSA-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 { 305047027, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C13H11N3O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 30530914, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)C1=CC(=O)N=C(S1)NNC=C2C=CC=CC2=O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)C1=CC(=O)N=C(S1)NN/C=C/2\C=CC=CC2=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 { 122, 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 { 305047027, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    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 20
  }
}