PC-Compounds ::= {
  {
    id {
      id cid 3421797
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        18,
        22,
        14,
        7,
        7,
        8,
        9,
        12,
        23,
        26,
        23,
        10,
        13,
        11,
        15,
        11,
        14,
        27,
        16,
        17,
        28,
        29,
        30,
        18,
        31,
        32,
        33,
        19,
        36,
        20,
        37,
        34,
        35,
        21,
        38,
        21,
        39,
        40,
        23,
        24,
        25,
        41,
        26,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 91643, 10, -4 },
              { 74323, 10, -4 },
              { 117624, 10, -4 },
              { 100303, 10, -4 },
              { 49836, 10, -4 },
              { 117624, 10, -4 },
              { 108964, 10, -4 },
              { 56527, 10, -4 },
              { 54836, 10, -4 },
              { 65662, 10, -4 },
              { 64617, 10, -4 },
              { 3989, 10, -3 },
              { 54448, 10, -4 },
              { 74323, 10, -4 },
              { 50768, 10, -4 },
              { 35823, 10, -4 },
              { 34013, 10, -4 },
              { 82983, 10, -4 },
              { 25878, 10, -4 },
              { 24067, 10, -4 },
              { 2, 10, 0 },
              { 100303, 10, -4 },
              { 108964, 10, -4 },
              { 100303, 10, -4 },
              { 108964, 10, -4 },
              { 117624, 10, -4 },
              { 69225, 10, -4 },
              { 48383, 10, -4 },
              { 53159, 10, -4 },
              { 60512, 10, -4 },
              { 56432, 10, -4 },
              { 48246, 10, -4 },
              { 45104, 10, -4 },
              { 86968, 10, -4 },
              { 78998, 10, -4 },
              { 39467, 10, -4 },
              { 36534, 10, -4 },
              { 23356, 10, -4 },
              { 20423, 10, -4 },
              { 13834, 10, -4 },
              { 94934, 10, -4 },
              { 108964, 10, -4 },
              { 122993, 10, -4 }
            },
            y {
              { -558, 10, -3 },
              { -1558, 10, -3 },
              { -2058, 10, -3 },
              { -2058, 10, -3 },
              { 2784, 10, -4 },
              { -58, 10, -3 },
              { -1558, 10, -3 },
              { -4647, 10, -4 },
              { 11444, 10, -4 },
              { -58, 10, -3 },
              { 9365, 10, -4 },
              { 1739, 10, -4 },
              { -14429, 10, -4 },
              { -558, 10, -3 },
              { 2058, 10, -3 },
              { -7397, 10, -4 },
              { 9829, 10, -4 },
              { -58, 10, -3 },
              { -8442, 10, -4 },
              { 8784, 10, -4 },
              { -352, 10, -4 },
              { -58, 10, -3 },
              { -558, 10, -3 },
              { 942, 10, -3 },
              { 1442, 10, -3 },
              { 942, 10, -3 },
              { 13514, 10, -4 },
              { -1314, 10, -3 },
              { -20493, 10, -4 },
              { -15718, 10, -4 },
              { 23102, 10, -4 },
              { 26244, 10, -4 },
              { 18058, 10, -4 },
              { 417, 10, -3 },
              { 417, 10, -3 },
              { -12412, 10, -4 },
              { 15493, 10, -4 },
              { -14106, 10, -4 },
              { 138, 10, -2 },
              { -1, 10, -1 },
              { 1252, 10, -3 },
              { 2062, 10, -3 },
              { 1252, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                12,
                12,
                16,
                17,
                19,
                20,
                22,
                22,
                24,
                25
              },
              aid2 {
                8,
                9,
                23,
                26,
                10,
                11,
                11,
                16,
                17,
                19,
                20,
                21,
                21,
                23,
                24,
                25,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 504, 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 "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07B38000000000000000000000000000001600000003C40
0000000000000001F000001E00040000000C0CE19E063FF6931C5400A903B67767068288293562
2028D8217F6CDA8E26FAC4B59F8739A8E4C053D8E9E7BC50030E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-[(2-nitro-3-pyridy
l)oxy]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-[(2-nitro-3-pyridin
yl)oxy]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-y
l)oxyethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-y
l)oxyethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-(2-nitropyridin-3-
yl)oxy-ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-[(2-nitro-3-pyridy
l)oxy]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17N3O4/c1-13-11-16(14(2)21(13)15-7-4-3-5-8-15
)17(23)12-26-18-9-6-10-20-19(18)22(24)25/h3-11H,12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YEFHAJCOBMNTSF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 36, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.12190603"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=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 "2021.10.14"
        },
        value fval { 899, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.12190603"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}