PC-Compound ::= {
  id {
    id cid 9485834
  },
  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,
      f,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      25
    },
    aid2 {
      9,
      11,
      26,
      17,
      25,
      10,
      27,
      10,
      11,
      14,
      11,
      20,
      27,
      42,
      43,
      10,
      13,
      13,
      15,
      16,
      28,
      29,
      30,
      31,
      18,
      32,
      19,
      33,
      18,
      19,
      34,
      35,
      21,
      22,
      23,
      36,
      24,
      37,
      26,
      38,
      26,
      39,
      27,
      40,
      41
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop 1,
      lbottom 10,
      right 13,
      rtop 28,
      rbottom 12,
      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,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      conformers {
        {
          x {
            { 52395, 10, -4 },
            { 42733, 10, -4 },
            { 4269, 10, -3 },
            { 62565, 10, -4 },
            { 4269, 10, -3 },
            { 67177, 10, -4 },
            { 66244, 10, -4 },
            { 25369, 10, -4 },
            { 5135, 10, -3 },
            { 60486, 10, -4 },
            { 62177, 10, -4 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 77122, 10, -4 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 60366, 10, -4 },
            { 64434, 10, -4 },
            { 50421, 10, -4 },
            { 58556, 10, -4 },
            { 44543, 10, -4 },
            { 3403, 10, -3 },
            { 48611, 10, -4 },
            { 3403, 10, -3 },
            { 3732, 10, -3 },
            { 76474, 10, -4 },
            { 83288, 10, -4 },
            { 7777, 10, -3 },
            { 2866, 10, -3 },
            { 5672, 10, -3 },
            { 2866, 10, -3 },
            { 5672, 10, -3 },
            { 706, 10, -2 },
            { 47899, 10, -4 },
            { 61078, 10, -4 },
            { 38377, 10, -4 },
            { 31909, 10, -4 },
            { 27924, 10, -4 },
            { 25369, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 18785, 10, -4 },
            { 6236, 10, -3 },
            { -3616, 10, -3 },
            { -5009, 10, -4 },
            { -5616, 10, -3 },
            { 12204, 10, -4 },
            { 3, 10, 0 },
            { -5616, 10, -3 },
            { 884, 10, -3 },
            { 4772, 10, -4 },
            { 20864, 10, -4 },
            { -616, 10, -3 },
            { 384, 10, -3 },
            { 11159, 10, -4 },
            { -1116, 10, -3 },
            { -1116, 10, -3 },
            { -2616, 10, -3 },
            { -2116, 10, -3 },
            { -2116, 10, -3 },
            { 3809, 10, -3 },
            { 47225, 10, -4 },
            { 37044, 10, -4 },
            { 55315, 10, -4 },
            { 45135, 10, -4 },
            { -4116, 10, -3 },
            { 5427, 10, -3 },
            { -5116, 10, -3 },
            { 694, 10, -3 },
            { 4993, 10, -4 },
            { 1051, 10, -3 },
            { 17325, 10, -4 },
            { -806, 10, -3 },
            { -806, 10, -3 },
            { -2426, 10, -3 },
            { -2426, 10, -3 },
            { 47873, 10, -4 },
            { 3138, 10, -3 },
            { 60979, 10, -4 },
            { 44486, 10, -4 },
            { -35334, 10, -4 },
            { -42237, 10, -4 },
            { -6236, 10, -3 },
            { -5306, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              12,
              12,
              15,
              16,
              17,
              17,
              20,
              20,
              21,
              22,
              23,
              24
            },
            aid2 {
              15,
              16,
              18,
              19,
              18,
              19,
              21,
              22,
              23,
              24,
              26,
              26
            }
          }
        }
      }
    }
  },
  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 { 624, 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 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 '00000371E07B3100400000000000000000000000000160000000306000
000000000000014000001F04100000000C0CA1D80E33C683400408A80225527402821801602210
0988004E6CC80E262284B99F833820E4D21108E98790C0000E2000000000000000400000000000
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 "2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-thiazolidi
n-5-ylidene]methyl]phenoxy]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 "2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-5-thiazoli
dinylidene]methyl]phenoxy]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazo
lidin-5-ylidene]methyl]phenoxy]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxidanylidene-
1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[4-[(E)-[2-(4-fluorophenyl)imino-4-keto-3-methyl-thiazolid
in-5-ylidene]methyl]phenoxy]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/C19H16FN3O3S/c1-23-18(25)16(27-19(23)22-14-6-4-13(2
0)5-7-14)10-12-2-8-15(9-3-12)26-11-17(21)24/h2-10H,11H2,1H3,(H2,21,24)/b16-10+
,22-19?"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "CGOWRAFGKJOTBG-BTWTVLLVSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 32, 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 { 385089641, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C19H16FN3O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 385412043, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)N)SC1=NC3=CC=C(C=C3)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CN1C(=O)/C(=C\C2=CC=C(C=C2)OCC(=O)N)/SC1=NC3=CC=C(C=C3)F"
    },
    {
      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 { 11, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 385089641, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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 3
  }
}