PC-Compound ::= {
  id {
    id cid 9563147
  },
  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
    },
    element {
      o,
      n,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      15,
      16,
      16,
      16
    },
    aid2 {
      15,
      6,
      12,
      13,
      4,
      14,
      15,
      29,
      17,
      7,
      8,
      10,
      18,
      11,
      19,
      10,
      11,
      14,
      20,
      21,
      24,
      25,
      26,
      22,
      23,
      27,
      28,
      16,
      17,
      30,
      31
    },
    order {
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      triple,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 3,
      ltop -1,
      lbottom 4,
      right 14,
      rtop 9,
      rbottom 28,
      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
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 3422, 10, -3 },
            { 4269, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 4042, 10, -3 },
            { 23291, 10, -4 },
            { 31951, 10, -4 },
            { 4386, 10, -3 },
            { 39875, 10, -4 }
          },
          y {
            { 175, 10, -2 },
            { -375, 10, -2 },
            { 75, 10, -2 },
            { 175, 10, -2 },
            { 425, 10, -2 },
            { -275, 10, -2 },
            { -225, 10, -2 },
            { -225, 10, -2 },
            { -75, 10, -2 },
            { -125, 10, -2 },
            { -125, 10, -2 },
            { -425, 10, -2 },
            { -425, 10, -2 },
            { 25, 10, -2 },
            { 225, 10, -2 },
            { 325, 10, -2 },
            { 375, 10, -2 },
            { -256, 10, -2 },
            { -256, 10, -2 },
            { -94, 10, -2 },
            { -94, 10, -2 },
            { -47869, 10, -4 },
            { -456, 10, -2 },
            { -37131, 10, -4 },
            { -456, 10, -2 },
            { -47869, 10, -4 },
            { -37131, 10, -4 },
            { 56, 10, -2 },
            { 206, 10, -2 },
            { 38326, 10, -4 },
            { 31423, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              7,
              8,
              9,
              9
            },
            aid2 {
              7,
              8,
              10,
              11,
              10,
              11
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 321, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value binary '00000371C073A000000000000000000000000000000000000000300000
000000000000010000001E00180000000C08C1980432C083620000B80635735000920000210200
1A880128649808A0A2C0919184200860980048C8071080000E0800000000000000100000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "2-cyano-N-[(E)-[4-(dimethylamino)phenyl]methyleneamino]aceta
mide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "2-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]ace
tamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "2-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]ace
tamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "2-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]eth
anamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "2-cyano-N-[(E)-[4-(dimethylamino)benzylidene]amino]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "InChI=1S/C12H14N4O/c1-16(2)11-5-3-10(4-6-11)9-14-15-12(17)7-
8-13/h3-6,9H,7H2,1-2H3,(H,15,17)/b14-9+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "RWGFQNBYOYUCIU-NTEUORMPSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.04.04"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 230116761, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value sval "C12H14N4O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 23026576, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CN(C)C1=CC=C(C=C1)C=NNC(=O)CC#N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CN(C)C1=CC=C(C=C1)/C=N/NC(=O)CC#N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 685, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 230116761, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 2
  }
}