PC-Compound ::= {
  id {
    id cid 6410610
  },
  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
    },
    element {
      cl,
      s,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      17
    },
    aid2 {
      15,
      9,
      5,
      8,
      9,
      25,
      26,
      17,
      7,
      8,
      9,
      18,
      10,
      11,
      12,
      13,
      19,
      14,
      20,
      16,
      21,
      15,
      22,
      15,
      23,
      17,
      24,
      27
    },
    order {
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 8,
      bottom 9,
      below 18,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 40611, 10, -4 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 54641, 10, -4 },
            { 23291, 10, -4 },
            { 3403, 10, -3 },
            { 68671, 10, -4 }
          },
          y {
            { -3, 10, 0 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 25, 10, -1 },
            { 15, 10, -1 },
            { 1, 10, 0 },
            { 0, 10, 0 },
            { 15, 10, -1 },
            { 15, 10, -1 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 25, 10, -1 },
            { -15, 10, -1 },
            { -15, 10, -1 },
            { -2, 10, 0 },
            { 3, 10, 0 },
            { 25, 10, -1 },
            { 162, 10, -2 },
            { -19, 10, -2 },
            { -19, 10, -2 },
            { 281, 10, -2 },
            { -181, 10, -2 },
            { -181, 10, -2 },
            { 362, 10, -2 },
            { 281, 10, -2 },
            { 281, 10, -2 },
            { 281, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              5,
              6,
              7,
              7,
              8,
              10,
              11,
              12,
              13,
              14,
              16
            },
            aid2 {
              5,
              8,
              17,
              9,
              10,
              11,
              12,
              13,
              14,
              16,
              15,
              15,
              17
            }
          }
        }
      }
    }
  },
  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 { 267, 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 3
    },
    {
      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 3
    },
    {
      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 '00000371C07300004400000000000000000000000000000000003C4000
00000000000001C000001C06180000000D0AC15E243C8090400000A60334674000920400208701
1898203066980820A281D39180A00060980008C8071080C00E8400000000000000080000000000
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-chlorophenyl)-2-pyridazin-3-yl-thioacetamide"
    },
    {
      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-chlorophenyl)-2-(3-pyridazinyl)ethanethioamide"
    },
    {
      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-chlorophenyl)-2-pyridazin-3-ylethanethioamide"
    },
    {
      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-chlorophenyl)-2-pyridazin-3-yl-ethanethioamide"
    },
    {
      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-chlorophenyl)-2-pyridazin-3-yl-thioacetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C12H10ClN3S/c13-9-5-3-8(4-6-9)11(12(14)17)10-2-1-7-
15-16-10/h1-7,11H,(H2,14,17)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "NNJLIKBVVMVGGR-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 16, 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 { 263028396, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H10ClN3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 2637459, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=NN=C1)C(C2=CC=C(C=C2)Cl)C(=S)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=NN=C1)C(C2=CC=C(C=C2)Cl)C(=S)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 { 839, 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 { 263028396, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}