PC-Compound ::= {
  id {
    id cid 5336924
  },
  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,
      45,
      46
    },
    element {
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      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,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 7,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      14,
      14,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      24,
      24,
      25,
      25,
      26,
      27
    },
    aid2 {
      13,
      7,
      7,
      5,
      13,
      14,
      9,
      15,
      17,
      36,
      23,
      26,
      27,
      10,
      11,
      12,
      28,
      29,
      13,
      15,
      16,
      30,
      31,
      18,
      19,
      32,
      33,
      34,
      35,
      20,
      37,
      38,
      21,
      39,
      22,
      40,
      24,
      25,
      23,
      41,
      23,
      42,
      26,
      43,
      27,
      44,
      45,
      46
    },
    order {
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop 9,
      lbottom 13,
      right 15,
      rtop 6,
      rbottom 32,
      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,
        45,
        46
      },
      conformers {
        {
          x {
            { 64302, 10, -4 },
            { 38041, 10, -4 },
            { 55361, 10, -4 },
            { 46701, 10, -4 },
            { 38611, 10, -4 },
            { 53511, 10, -4 },
            { 46701, 10, -4 },
            { 47187, 10, -4 },
            { 41701, 10, -4 },
            { 35823, 10, -4 },
            { 51701, 10, -4 },
            { 25878, 10, -4 },
            { 54791, 10, -4 },
            { 46701, 10, -4 },
            { 57579, 10, -4 },
            { 2, 10, 0 },
            { 59389, 10, -4 },
            { 38041, 10, -4 },
            { 55361, 10, -4 },
            { 55322, 10, -4 },
            { 38041, 10, -4 },
            { 55361, 10, -4 },
            { 46701, 10, -4 },
            { 45377, 10, -4 },
            { 612, 10, -2 },
            { 41309, 10, -4 },
            { 57132, 10, -4 },
            { 41396, 10, -4 },
            { 34114, 10, -4 },
            { 20305, 10, -4 },
            { 27587, 10, -4 },
            { 63745, 10, -4 },
            { 25016, 10, -4 },
            { 16356, 10, -4 },
            { 14984, 10, -4 },
            { 47345, 10, -4 },
            { 63696, 10, -4 },
            { 64529, 10, -4 },
            { 32671, 10, -4 },
            { 6073, 10, -3 },
            { 32671, 10, -4 },
            { 6073, 10, -3 },
            { 41732, 10, -4 },
            { 67366, 10, -4 },
            { 35143, 10, -4 },
            { 60777, 10, -4 }
          },
          y {
            { -8768, 10, -4 },
            { -56555, 10, -4 },
            { -56555, 10, -4 },
            { -11555, 10, -4 },
            { -5677, 10, -4 },
            { 21059, 10, -4 },
            { -51555, 10, -4 },
            { 56555, 10, -4 },
            { 3833, 10, -4 },
            { 11923, 10, -4 },
            { 3833, 10, -4 },
            { 10878, 10, -4 },
            { -5677, 10, -4 },
            { -21555, 10, -4 },
            { 11923, 10, -4 },
            { 18968, 10, -4 },
            { 29149, 10, -4 },
            { -26555, 10, -4 },
            { -26555, 10, -4 },
            { 38284, 10, -4 },
            { -36555, 10, -4 },
            { -36555, 10, -4 },
            { -41555, 10, -4 },
            { 3933, 10, -3 },
            { 46374, 10, -4 },
            { 48465, 10, -4 },
            { 5551, 10, -3 },
            { 14641, 10, -4 },
            { 17883, 10, -4 },
            { 816, 10, -3 },
            { 4918, 10, -4 },
            { 11275, 10, -4 },
            { 22612, 10, -4 },
            { 23984, 10, -4 },
            { 15324, 10, -4 },
            { 21707, 10, -4 },
            { 24689, 10, -4 },
            { 32616, 10, -4 },
            { -23455, 10, -4 },
            { -23455, 10, -4 },
            { -39655, 10, -4 },
            { -39655, 10, -4 },
            { 34314, 10, -4 },
            { 45726, 10, -4 },
            { 49113, 10, -4 },
            { 60526, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              14,
              14,
              18,
              19,
              20,
              20,
              21,
              22,
              24,
              25
            },
            aid2 {
              26,
              27,
              18,
              19,
              21,
              22,
              24,
              25,
              23,
              23,
              26,
              27
            }
          }
        }
      }
    }
  },
  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 { 599, 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 6
    },
    {
      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 '00000371E07BB0000000000000000000000000000001000000003C4000
00000000000001C000001E001C0000000C08C19A043EC092D85000A90335775700928420310220
3AD8A13864DA082072C09191842008608C00C8C8C71808000A0000800000000000000100000000
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)-2-(4-nitrophenyl)-5-propyl-4-[(4-pyridylmethylamino)met
hylene]pyrazol-3-one"
    },
    {
      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)-2-(4-nitrophenyl)-5-propyl-4-[(pyridin-4-ylmethylamino)
methylidene]-3-pyrazolone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-2-(4-nitrophenyl)-5-propyl-4-[(pyridin-4-ylmethylamino)
methylidene]pyrazol-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-2-(4-nitrophenyl)-5-propyl-4-[(pyridin-4-ylmethylamino)
methylidene]pyrazol-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(4E)-2-(4-nitrophenyl)-5-propyl-4-[(4-pyridylmethylamino)met
hylene]-2-pyrazolin-3-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C19H19N5O3/c1-2-3-18-17(13-21-12-14-8-10-20-11-9-14
)19(25)23(22-18)15-4-6-16(7-5-15)24(26)27/h4-11,13,21H,2-3,12H2,1H3/b17-13+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "XPPGFBAVTJPAOD-GHRIWEEISA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 32, 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 { 365148789, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C19H19N5O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 36538586, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCCC1=NN(C(=O)C1=CNCC2=CC=NC=C2)C3=CC=C(C=C3)[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CCCC\1=NN(C(=O)/C1=C/NCC2=CC=NC=C2)C3=CC=C(C=C3)[N+](=O)[O-]"
    },
    {
      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 { 103, 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 { 365148789, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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 4
  }
}