PC-Compound ::= {
  id {
    id cid 9607361
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      16,
      16,
      17,
      18,
      18,
      18,
      20,
      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      25
    },
    aid2 {
      12,
      10,
      11,
      15,
      19,
      15,
      18,
      30,
      7,
      19,
      33,
      21,
      24,
      25,
      10,
      12,
      13,
      14,
      12,
      15,
      16,
      26,
      17,
      27,
      17,
      28,
      29,
      19,
      31,
      32,
      21,
      22,
      23,
      34,
      24,
      35,
      25,
      36,
      37,
      38
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop -1,
      lbottom 6,
      right 21,
      rtop 20,
      rbottom 34,
      parity same,
      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
      },
      conformers {
        {
          x {
            { 49889, 10, -4 },
            { 46783, 10, -4 },
            { 67619, 10, -4 },
            { 77619, 10, -4 },
            { 67619, 10, -4 },
            { 92619, 10, -4 },
            { 97619, 10, -4 },
            { 122619, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 46783, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 62619, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 77619, 10, -4 },
            { 82619, 10, -4 },
            { 112619, 10, -4 },
            { 107619, 10, -4 },
            { 122619, 10, -4 },
            { 107619, 10, -4 },
            { 127619, 10, -4 },
            { 112619, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 14631, 10, -4 },
            { 14631, 10, -4 },
            { 64519, 10, -4 },
            { 83445, 10, -4 },
            { 76542, 10, -4 },
            { 95719, 10, -4 },
            { 110719, 10, -4 },
            { 125719, 10, -4 },
            { 101419, 10, -4 },
            { 133819, 10, -4 },
            { 109519, 10, -4 }
          },
          y {
            { 34757, 10, -4 },
            { 9157, 10, -4 },
            { 25865, 10, -4 },
            { -8776, 10, -4 },
            { 8544, 10, -4 },
            { -116, 10, -4 },
            { -8776, 10, -4 },
            { -34757, 10, -4 },
            { 22204, 10, -4 },
            { 12204, 10, -4 },
            { 17204, 10, -4 },
            { 25252, 10, -4 },
            { 27204, 10, -4 },
            { 7204, 10, -4 },
            { 17204, 10, -4 },
            { 22204, 10, -4 },
            { 12204, 10, -4 },
            { 8544, 10, -4 },
            { -116, 10, -4 },
            { -17436, 10, -4 },
            { -8776, 10, -4 },
            { -17436, 10, -4 },
            { -26097, 10, -4 },
            { -26097, 10, -4 },
            { -34757, 10, -4 },
            { 33404, 10, -4 },
            { 1004, 10, -4 },
            { 25304, 10, -4 },
            { 9104, 10, -4 },
            { 3175, 10, -4 },
            { 10665, 10, -4 },
            { 1465, 10, -3 },
            { 5253, 10, -4 },
            { -3407, 10, -4 },
            { -12067, 10, -4 },
            { -26097, 10, -4 },
            { -26097, 10, -4 },
            { -40126, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              8,
              8,
              9,
              9,
              9,
              10,
              11,
              13,
              14,
              16,
              20,
              20,
              22,
              23
            },
            aid2 {
              10,
              11,
              24,
              25,
              10,
              12,
              13,
              14,
              12,
              16,
              17,
              17,
              22,
              23,
              24,
              25
            }
          }
        }
      }
    }
  },
  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 { 513, 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 5
    },
    {
      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 '00000371C07BB0004400000000000000000000000001200000003C4000
00000000004801FC00001E06180000000C02C1DA243C81D2EA1008AC02317754009380A0350E30
5AD8B9B866D80860F2E197B1942108609E00E8CD071888808E0000000000040000000000000008
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 "3-chloro-N-[2-oxo-2-[(2E)-2-(4-pyridylmethylene)hydrazino]et
hyl]benzothiophene-2-carboxamide"
    },
    {
      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 "3-chloro-N-[2-oxo-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazi
nyl]ethyl]-1-benzothiophene-2-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-chloro-N-[2-oxo-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazi
nyl]ethyl]-1-benzothiophene-2-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-chloranyl-N-[2-oxidanylidene-2-[(2E)-2-(pyridin-4-ylmethyl
idene)hydrazinyl]ethyl]-1-benzothiophene-2-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-chloro-N-[2-keto-2-[(N'E)-N
'-(4-pyridylmethylene)hydrazino]ethyl]benzothiophene-2-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C17H13ClN4O2S/c18-15-12-3-1-2-4-13(12)25-16(15)17(2
4)20-10-14(23)22-21-9-11-5-7-19-8-6-11/h1-9H,10H2,(H,20,24)(H,22,23)/b21-9+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "HKALWLOLJFNXLA-ZVBGSRNCSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 31, 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 { 372044774, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H13ClN4O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 37282872, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NN=CC3=CC=NC=C3)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)N/N=C/C3=CC=NC=C3)Cl"
    },
    {
      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 { 112, 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 { 372044774, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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 6
  }
}