PC-Compounds ::= {
  {
    id {
      id cid 66900091
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25
      },
      aid2 {
        11,
        15,
        16,
        24,
        16,
        22,
        8,
        8,
        10,
        22,
        29,
        19,
        10,
        12,
        16,
        13,
        12,
        14,
        26,
        14,
        27,
        28,
        17,
        18,
        20,
        30,
        21,
        31,
        20,
        21,
        32,
        33,
        23,
        25,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          38,
          39
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 49272, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 77331, 10, -4 },
              { 71962, 10, -4 }
            },
            y {
              { -15, 10, -1 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { -45, 10, -1 },
              { -3, 10, 0 },
              { 25, 10, -1 },
              { -35, 10, -1 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { -5, 10, -1 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { -2, 10, 0 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { -3, 10, 0 },
              { -3, 10, 0 },
              { -2, 10, 0 },
              { -35, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 15, 10, -1 },
              { 45, 10, -1 },
              { -31, 10, -2 },
              { 131, 10, -2 },
              { -31, 10, -2 },
              { 281, 10, -2 },
              { -88, 10, -2 },
              { -331, 10, -2 },
              { -169, 10, -2 },
              { -412, 10, -2 },
              { 431, 10, -2 },
              { 20369, 10, -4 },
              { 181, 10, -2 },
              { 9631, 10, -4 },
              { 419, 10, -2 },
              { 512, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                11,
                11,
                13,
                15,
                15,
                17,
                18,
                19,
                19
              },
              aid2 {
                10,
                12,
                13,
                12,
                14,
                14,
                17,
                18,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 51, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371C07B38000000000000000000000000000000000000003060
00000000000000014000001E00140000000C0C81980232CE82D04400890225D25B008208002522
00288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-(4-nitrophenoxy)-2-(1-oxoprop-2-enylamino)benzoic acid
 methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-acrylamido-5-(4-nitrophenoxy)benzoic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H14N2O6/c1-3-16(20)18-15-9-8-13(10-14(15)17(21
)24-2)25-12-6-4-11(5-7-12)19(22)23/h3-10H,1H2,2H3,(H,18,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OTQWVKAYDXQUMM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 35, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.08518617"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H14N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 11, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.08518617"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}