PC-Compound ::= {
  id {
    id cid 9584311
  },
  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,
      44
    },
    element {
      cl,
      s,
      s,
      o,
      o,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      15,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25
    },
    aid2 {
      26,
      15,
      16,
      16,
      18,
      6,
      19,
      17,
      14,
      8,
      17,
      33,
      20,
      10,
      11,
      27,
      28,
      12,
      29,
      30,
      13,
      15,
      14,
      31,
      32,
      14,
      16,
      17,
      34,
      35,
      36,
      37,
      38,
      39,
      21,
      40,
      22,
      23,
      24,
      41,
      25,
      42,
      26,
      43,
      26,
      44
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 4,
      right 14,
      rtop 13,
      rbottom 12,
      parity opposite,
      type planar
    },
    planar {
      left 8,
      ltop -1,
      lbottom 7,
      right 20,
      rtop 21,
      rbottom 40,
      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,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 84993, 10, -4 },
            { 52619, 10, -4 },
            { 49889, 10, -4 },
            { 2, 10, 0 },
            { 43211, 10, -4 },
            { 2866, 10, -3 },
            { 59674, 10, -4 },
            { 62781, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 46783, 10, -4 },
            { 46783, 10, -4 },
            { 49889, 10, -4 },
            { 59674, 10, -4 },
            { 2, 10, 0 },
            { 72566, 10, -4 },
            { 75673, 10, -4 },
            { 68994, 10, -4 },
            { 85458, 10, -4 },
            { 72101, 10, -4 },
            { 88564, 10, -4 },
            { 81886, 10, -4 },
            { 24675, 10, -4 },
            { 32646, 10, -4 },
            { 13894, 10, -4 },
            { 1788, 10, -3 },
            { 1788, 10, -3 },
            { 13894, 10, -4 },
            { 63815, 10, -4 },
            { 60953, 10, -4 },
            { 65741, 10, -4 },
            { 58396, 10, -4 },
            { 262, 10, -2 },
            { 2, 10, 0 },
            { 138, 10, -2 },
            { 76707, 10, -4 },
            { 62928, 10, -4 },
            { 89598, 10, -4 },
            { 6796, 10, -3 },
            { 94631, 10, -4 }
          },
          y {
            { -52101, 10, -4 },
            { 17102, 10, -4 },
            { 34654, 10, -4 },
            { 42101, 10, -4 },
            { -7894, 10, -4 },
            { 37102, 10, -4 },
            { -2513, 10, -4 },
            { -12018, 10, -4 },
            { 7101, 10, -4 },
            { 12102, 10, -4 },
            { 12102, 10, -4 },
            { 22102, 10, -4 },
            { 22102, 10, -4 },
            { 27102, 10, -4 },
            { 9054, 10, -4 },
            { 25149, 10, -4 },
            { -451, 10, -4 },
            { 36716, 10, -4 },
            { 52101, 10, -4 },
            { -14081, 10, -4 },
            { -23586, 10, -4 },
            { -31029, 10, -4 },
            { -25648, 10, -4 },
            { -40534, 10, -4 },
            { -35153, 10, -4 },
            { -42596, 10, -4 },
            { 2352, 10, -4 },
            { 2352, 10, -4 },
            { 13178, 10, -4 },
            { 6275, 10, -4 },
            { 27928, 10, -4 },
            { 21025, 10, -4 },
            { 2101, 10, -4 },
            { 30649, 10, -4 },
            { 37995, 10, -4 },
            { 42783, 10, -4 },
            { 52101, 10, -4 },
            { 58302, 10, -4 },
            { 52101, 10, -4 },
            { -9466, 10, -4 },
            { -2975, 10, -3 },
            { -21033, 10, -4 },
            { -45149, 10, -4 },
            { -36432, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              11,
              11,
              13,
              21,
              21,
              22,
              23,
              24,
              25
            },
            aid2 {
              15,
              16,
              13,
              15,
              16,
              22,
              23,
              24,
              25,
              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 { 553, 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 '00000371E07B3000640000000000000000000000000120000000306000
00000000004801C000001E061C0000000C0AC1D826B20180720008AC0331731000930180240D10
1A88113006D80820B2A197118021006088002889071888808E8400000000000000080000000020
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 "(4E)-N-[(E)-(4-chlorophenyl)methyleneamino]-4-methoxyimino-3
-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-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 "(4E)-N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxyimino
-3-(methylthio)-6,7-dihydro-5H-2-benzothiophene-1-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxyimino
-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-N-[(E)-(4-chlorophenyl)methylideneamino]-4-methoxyimino
-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-N-[(E)-(4-chlorobenzylidene)amino]-4-methyloximino-3-(m
ethylthio)-6,7-dihydro-5H-isobenzothiophene-1-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C18H18ClN3O2S2/c1-24-22-14-5-3-4-13-15(14)18(25-2)2
6-16(13)17(23)21-20-10-11-6-8-12(19)9-7-11/h6-10H,3-5H2,1-2H3,(H,21,23)/b20-10
+,22-14+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "RTOLKUVNSCEZIZ-WCSOKLLWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 5, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 407052897, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C18H18ClN3O2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 40793742, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CON=C1CCCC2=C(SC(=C21)SC)C(=O)NN=CC3=CC=C(C=C3)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CO/N=C/1\CCCC2=C(SC(=C21)SC)C(=O)N/N=C/C3=CC=C(C=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 { 117, 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 { 407052897, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}