PC-Compound ::= {
  id {
    id cid 9583027
  },
  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,
      cl,
      s,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      20,
      20,
      20,
      22,
      23,
      23,
      23
    },
    aid2 {
      11,
      12,
      19,
      23,
      17,
      21,
      21,
      7,
      16,
      19,
      34,
      19,
      22,
      24,
      11,
      12,
      16,
      13,
      14,
      15,
      25,
      15,
      26,
      27,
      28,
      18,
      29,
      30,
      31,
      32,
      33,
      21,
      22,
      24,
      35,
      36,
      37,
      38
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      triple,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 7,
      right 16,
      rtop 10,
      rbottom 28,
      parity same,
      type planar
    },
    planar {
      left 20,
      ltop 21,
      lbottom 24,
      right 22,
      rtop 35,
      rbottom 8,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 80622, 10, -4 },
            { 80622, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 31951, 10, -4 },
            { 82742, 10, -4 },
            { 86728, 10, -4 },
            { 86822, 10, -4 },
            { 80622, 10, -4 },
            { 74422, 10, -4 },
            { 40611, 10, -4 },
            { 68671, 10, -4 },
            { 75062, 10, -4 },
            { 77331, 10, -4 },
            { 68862, 10, -4 }
          },
          y {
            { -325, 10, -2 },
            { -325, 10, -2 },
            { -75, 10, -2 },
            { 375, 10, -2 },
            { 225, 10, -2 },
            { -175, 10, -2 },
            { -75, 10, -2 },
            { 75, 10, -2 },
            { 325, 10, -2 },
            { -325, 10, -2 },
            { -375, 10, -2 },
            { -375, 10, -2 },
            { -475, 10, -2 },
            { -475, 10, -2 },
            { -525, 10, -2 },
            { -225, 10, -2 },
            { 425, 10, -2 },
            { 525, 10, -2 },
            { -25, 10, -2 },
            { 225, 10, -2 },
            { 275, 10, -2 },
            { 125, 10, -2 },
            { -25, 10, -2 },
            { 275, 10, -2 },
            { -506, 10, -2 },
            { -506, 10, -2 },
            { -587, 10, -2 },
            { -194, 10, -2 },
            { 36674, 10, -4 },
            { 43577, 10, -4 },
            { 525, 10, -2 },
            { 587, 10, -2 },
            { 525, 10, -2 },
            { -44, 10, -2 },
            { 94, 10, -2 },
            { -7869, 10, -4 },
            { 6, 10, -2 },
            { 2869, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              10,
              11,
              12,
              13,
              14
            },
            aid2 {
              11,
              12,
              13,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 561, 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 8
    },
    {
      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 '00000371C073B000460000000000000000000000000000000000300000
000000000000010000001E06180000000C02E19826B30882620408B80630F76C00321001600500
0888012002D808A42281331082200020880008A8C70080000E0000000000810000000000000102
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 "ethyl
 (E)-2-cyano-3-[[[(2E)-2-[(2,6-dichlorophenyl)methylene]hydrazino]-methylsulfa
nyl-methylene]amino]prop-2-enoate"
    },
    {
      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 "(E)-2-cyano-3-[[[(2E)-2-[(2,6-dichlorophenyl)methylidene]hyd
razinyl]-(methylthio)methylidene]amino]-2-propenoic acid ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "ethyl
 (E)-2-cyano-3-[[[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-methylsu
lfanylmethylidene]amino]prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "ethyl
 (E)-3-[[[(2E)-2-[[2,6-bis(chloranyl)phenyl]methylidene]hydrazinyl]-methylsulf
anyl-methylidene]amino]-2-cyano-prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(E)-2-cyano-3-[[[(N'E)-N
'-(2,6-dichlorobenzylidene)hydrazino]-(methylthio)methylene]amino]acrylic acid
 ethyl 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/C15H14Cl2N4O2S/c1-3-23-14(22)10(7-18)8-19-15(24-2)2
1-20-9-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3H2,1-2H3,(H,19,21)/b10-8+,20-9+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "MRTYAXBQCATZIW-RWTIUXBZSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 39, 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 { 384021452, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H14Cl2N4O2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 38526826, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCOC(=O)C(=CN=C(NN=CC1=C(C=CC=C1Cl)Cl)SC)C#N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCOC(=O)/C(=C/N=C(N/N=C/C1=C(C=CC=C1Cl)Cl)SC)/C#N"
    },
    {
      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 { 384021452, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    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
  }
}