PC-Compounds ::= {
  {
    id {
      id cid 58598728
    },
    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,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        13,
        19,
        18,
        23,
        44,
        23,
        31,
        45,
        31,
        10,
        10,
        11,
        18,
        34,
        24,
        12,
        15,
        14,
        23,
        14,
        16,
        32,
        16,
        33,
        35,
        18,
        20,
        21,
        22,
        26,
        27,
        36,
        28,
        37,
        25,
        38,
        27,
        28,
        29,
        31,
        30,
        39,
        40,
        41,
        30,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 85991, 10, -4 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 45981, 10, -4 },
              { 6538, 10, -3 },
              { 7404, 10, -3 },
              { 45981, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 7404, 10, -3 },
              { 45981, 10, -4 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 2, 10, 0 },
              { 100021, 10, -4 }
            },
            y {
              { -35, 10, -1 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -4, 10, 0 },
              { -25, 10, -1 },
              { 55, 10, -1 },
              { 55, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { -4, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { -35, 10, -1 },
              { -5, 10, -1 },
              { 4, 10, 0 },
              { -4, 10, 0 },
              { -5, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { -5, 10, 0 },
              { -55, 10, -1 },
              { -35, 10, -1 },
              { -231, 10, -2 },
              { -69, 10, -2 },
              { 81, 10, -2 },
              { -231, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { -288, 10, -2 },
              { -531, 10, -2 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { -531, 10, -2 },
              { -612, 10, -2 },
              { -69, 10, -2 },
              { -369, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                13,
                13,
                15,
                17,
                17,
                19,
                19,
                20,
                21,
                22,
                24,
                24,
                25,
                26,
                29
              },
              aid2 {
                12,
                15,
                14,
                14,
                16,
                16,
                20,
                21,
                22,
                26,
                27,
                28,
                25,
                27,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 685, 10, 0 }
      },
      {
        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 8
      },
      {
        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 3
      },
      {
        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 '00000371C07B3C000000000000000000000000000000000000003060
C0000000000000015000001E00140800000C0C81980030CE82D04600890225D25B008208002522
00288801066CCA0C263AC4B59B8679A8E6D411C8F9C7FAC9309E08400100000200001080020000
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 "5-(3-carboxyphenoxy)-2-[(4-nitrobenzoyl)amino]benzoic acid"
      },
      {
        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-(3-carboxyphenoxy)-2-[[(4-nitrophenyl)-oxomethyl]amino]b
enzoic acid"
      },
      {
        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 "5-(3-carboxyphenoxy)-2-[(4-nitrobenzoyl)amino]benzoic acid"
      },
      {
        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 "5-(3-carboxyphenoxy)-2-[(4-nitrobenzoyl)amino]benzoic acid"
      },
      {
        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 "5-(3-carboxyphenoxy)-2-[(4-nitrophenyl)carbonylamino]benzo
ic acid"
      },
      {
        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 "5-(3-carboxyphenoxy)-2-[(4-nitrobenzoyl)amino]benzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H14N2O8/c24-19(12-4-6-14(7-5-12)23(29)30)22-18
-9-8-16(11-17(18)21(27)28)31-15-3-1-2-13(10-15)20(25)26/h1-11H,(H,22,24)(H,25,
26)(H,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XVHUAIRMQHQFJL-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 { 37, 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 "422.07501541"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H14N2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "422.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)OC2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O
-])C(=O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)OC2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O
-])C(=O)O)C(=O)O"
      },
      {
        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 { 159, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "422.07501541"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}