PC-Compound ::= {
  id {
    id cid 385038
  },
  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
    },
    element {
      s,
      n,
      n,
      n,
      n,
      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,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      13,
      13,
      13,
      14,
      15,
      15,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21
    },
    aid2 {
      12,
      8,
      9,
      10,
      12,
      13,
      14,
      10,
      14,
      16,
      7,
      8,
      22,
      23,
      9,
      24,
      25,
      26,
      27,
      28,
      29,
      11,
      12,
      16,
      15,
      30,
      31,
      32,
      17,
      18,
      19,
      33,
      20,
      34,
      21,
      35,
      21,
      36,
      37
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      triple,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  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
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 50981, 10, -4 },
            { 40981, 10, -4 },
            { 54071, 10, -4 },
            { 37891, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 71962, 10, -4 },
            { 57045, 10, -4 },
            { 50333, 10, -4 },
            { 41629, 10, -4 },
            { 34916, 10, -4 },
            { 57171, 10, -4 },
            { 59735, 10, -4 },
            { 32227, 10, -4 },
            { 34791, 10, -4 },
            { 39875, 10, -4 },
            { 4386, 10, -3 },
            { 6001, 10, -3 },
            { 49272, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 77331, 10, -4 },
            { 77331, 10, -4 }
          },
          y {
            { -7694, 10, -4 },
            { 22306, 10, -4 },
            { -7694, 10, -4 },
            { 7306, 10, -4 },
            { 17306, 10, -4 },
            { 37694, 10, -4 },
            { 37694, 10, -4 },
            { 28184, 10, -4 },
            { 28184, 10, -4 },
            { 12306, 10, -4 },
            { 7306, 10, -4 },
            { -2694, 10, -4 },
            { -17694, 10, -4 },
            { -2694, 10, -4 },
            { -22694, 10, -4 },
            { 12306, 10, -4 },
            { -32694, 10, -4 },
            { -17694, 10, -4 },
            { -37694, 10, -4 },
            { -22694, 10, -4 },
            { -32694, 10, -4 },
            { 38983, 10, -4 },
            { 4386, 10, -3 },
            { 4386, 10, -3 },
            { 38983, 10, -4 },
            { 22814, 10, -4 },
            { 30705, 10, -4 },
            { 30705, 10, -4 },
            { 22814, 10, -4 },
            { -16618, 10, -4 },
            { -2352, 10, -3 },
            { -5794, 10, -4 },
            { -35794, 10, -4 },
            { -11494, 10, -4 },
            { -43894, 10, -4 },
            { -19594, 10, -4 },
            { -35794, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              4,
              4,
              10,
              11,
              15,
              15,
              17,
              18,
              19,
              20
            },
            aid2 {
              12,
              14,
              10,
              14,
              11,
              12,
              17,
              18,
              19,
              20,
              21,
              21
            }
          }
        }
      }
    }
  },
  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 { 516, 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 4
    },
    {
      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 0
    },
    {
      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 '00000371E07B8000400000000000000000000000000160000000304000
000000000000010000001C04000000000C00C15804310083000000B40620436400A20001200008
09880008048888A0228099118420086080028888071080000E0000000000000000000000000000
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 "1-benzyl-4-pyrrolidin-1-yl-6-thioxo-pyrimidine-5-carbonitrile"
    },
    {
      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 "1-(phenylmethyl)-4-(1-pyrrolidinyl)-6-sulfanylidene-5-pyrimi
dinecarbonitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-benzyl-4-pyrrolidin-1-yl-6-sulfanylidenepyrimidine-5-carbo
nitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-(phenylmethyl)-4-pyrrolidin-1-yl-6-sulfanylidene-pyrimidin
e-5-carbonitrile"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-benzyl-4-pyrrolidino-6-thioxo-pyrimidine-5-carbonitrile"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C16H16N4S/c17-10-14-15(19-8-4-5-9-19)18-12-20(16(14
)21)11-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-9,11H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ATETXYMCLNZPJF-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 { 23, 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 { 296109568, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C16H16N4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 29639004, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CCN(C1)C2=C(C(=S)N(C=N2)CC3=CC=CC=C3)C#N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CCN(C1)C2=C(C(=S)N(C=N2)CC3=CC=CC=C3)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 { 747, 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 { 296109568, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}