PC-Compound ::= {
  id {
    id cid 6263184
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      25,
      25,
      25,
      27,
      27,
      27
    },
    aid2 {
      24,
      25,
      15,
      24,
      7,
      15,
      33,
      26,
      28,
      9,
      10,
      11,
      12,
      13,
      11,
      29,
      12,
      30,
      31,
      32,
      18,
      34,
      17,
      19,
      20,
      16,
      17,
      26,
      35,
      24,
      28,
      21,
      36,
      22,
      37,
      23,
      38,
      23,
      39,
      40,
      27,
      41,
      42,
      43,
      44,
      45
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      triple,
      triple,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 13,
      ltop 8,
      lbottom 34,
      right 18,
      rtop 28,
      rbottom 24,
      parity opposite,
      type planar
    },
    planar {
      left 16,
      ltop 15,
      lbottom 26,
      right 17,
      rtop 35,
      rbottom 14,
      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,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      conformers {
        {
          x {
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 5135, 10, -3 },
            { 40611, 10, -4 },
            { 23291, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 2866, 10, -3 },
            { 61181, 10, -4 },
            { 57196, 10, -4 },
            { 75062, 10, -4 },
            { 77331, 10, -4 },
            { 68862, 10, -4 }
          },
          y {
            { 475, 10, -2 },
            { -125, 10, -2 },
            { 475, 10, -2 },
            { -125, 10, -2 },
            { -375, 10, -2 },
            { 225, 10, -2 },
            { -25, 10, -2 },
            { 175, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { 125, 10, -2 },
            { 125, 10, -2 },
            { 275, 10, -2 },
            { -425, 10, -2 },
            { -175, 10, -2 },
            { -275, 10, -2 },
            { -325, 10, -2 },
            { 325, 10, -2 },
            { -475, 10, -2 },
            { -475, 10, -2 },
            { -575, 10, -2 },
            { -575, 10, -2 },
            { -625, 10, -2 },
            { 425, 10, -2 },
            { 575, 10, -2 },
            { -325, 10, -2 },
            { 625, 10, -2 },
            { 275, 10, -2 },
            { -6, 10, -2 },
            { -6, 10, -2 },
            { 156, 10, -2 },
            { 156, 10, -2 },
            { -156, 10, -2 },
            { 306, 10, -2 },
            { -294, 10, -2 },
            { -444, 10, -2 },
            { -444, 10, -2 },
            { -606, 10, -2 },
            { -606, 10, -2 },
            { -687, 10, -2 },
            { 63326, 10, -4 },
            { 56423, 10, -4 },
            { 57131, 10, -4 },
            { 656, 10, -2 },
            { 67869, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              10,
              14,
              14,
              19,
              20,
              21,
              22
            },
            aid2 {
              9,
              10,
              11,
              12,
              11,
              12,
              19,
              20,
              21,
              22,
              23,
              23
            }
          }
        }
      }
    }
  },
  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 "2011.09.13"
      },
      value fval { 721, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 7
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E07B3000000000000000000000000000000000000000306000
000000000000014000001E00100000000C08A1980232C882C00400980625D25800A20000210200
0888010064C808A422C0B191863008609400C8E9871080000E0800000000000000100000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "ethyl
 (E)-2-cyano-3-[4-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]phenyl]prop-2-enoa
te"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(E)-2-cyano-3-[4-[[(E)-2-cyano-1-oxo-3-phenylprop-2-enyl]ami
no]phenyl]-2-propenoic acid ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "ethyl
 (E)-2-cyano-3-[4-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "ethyl
 (E)-2-cyano-3-[4-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]phenyl]prop-2-enoa
te"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(E)-2-cyano-3-[4-[[(E)-2-cyano-3-phenyl-acryloyl]amino]pheny
l]acrylic acid ethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C22H17N3O3/c1-2-28-22(27)19(15-24)13-17-8-10-20(11-
9-17)25-21(26)18(14-23)12-16-6-4-3-5-7-16/h3-13H,2H2,1H3,(H,25,26)/b18-12+,19-
13+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "ZSCTUUDWMOWIMK-KLCVKJMQSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 4, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 371126991, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C22H17N3O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 37138868, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC(=O)C(=CC1=CC=C(C=C1)NC(=O)C(=CC2=CC=CC=C2)C#N)C#N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC(=O)/C(=C/C1=CC=C(C=C1)NC(=O)/C(=C/C2=CC=CC=C2)/C#N)/C#N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 103, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 371126991, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    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 3
  }
}