PC-Compounds ::= {
  {
    id {
      id cid 69124008
    },
    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,
        46
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        15,
        19,
        18,
        43,
        18,
        5,
        10,
        13,
        6,
        7,
        8,
        12,
        9,
        11,
        10,
        18,
        14,
        17,
        26,
        16,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        15,
        34,
        16,
        35,
        36,
        37,
        38,
        20,
        39,
        40,
        21,
        22,
        23,
        41,
        24,
        42,
        25,
        44,
        25,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 37601, 10, -4 },
              { 44411, 10, -4 },
              { 58424, 10, -4 },
              { 29511, 10, -4 },
              { 37601, 10, -4 },
              { 45691, 10, -4 },
              { 37601, 10, -4 },
              { 42601, 10, -4 },
              { 2894, 10, -3 },
              { 32601, 10, -4 },
              { 46261, 10, -4 },
              { 55202, 10, -4 },
              { 2, 10, 0 },
              { 2894, 10, -3 },
              { 37601, 10, -4 },
              { 46261, 10, -4 },
              { 2028, 10, -3 },
              { 48479, 10, -4 },
              { 46261, 10, -4 },
              { 46261, 10, -4 },
              { 54921, 10, -4 },
              { 37601, 10, -4 },
              { 54921, 10, -4 },
              { 37601, 10, -4 },
              { 46261, 10, -4 },
              { 28956, 10, -4 },
              { 5163, 10, -3 },
              { 53286, 10, -4 },
              { 61098, 10, -4 },
              { 57117, 10, -4 },
              { 18084, 10, -4 },
              { 14103, 10, -4 },
              { 21916, 10, -4 },
              { 23571, 10, -4 },
              { 5163, 10, -3 },
              { 2338, 10, -3 },
              { 14911, 10, -4 },
              { 1718, 10, -3 },
              { 52367, 10, -4 },
              { 48382, 10, -4 },
              { 60291, 10, -4 },
              { 32231, 10, -4 },
              { 48056, 10, -4 },
              { 60291, 10, -4 },
              { 32231, 10, -4 },
              { 46261, 10, -4 }
            },
            y {
              { -21315, 10, -4 },
              { 51299, 10, -4 },
              { 41118, 10, -4 },
              { 24563, 10, -4 },
              { 18685, 10, -4 },
              { 24563, 10, -4 },
              { 8685, 10, -4 },
              { 34073, 10, -4 },
              { 3685, 10, -4 },
              { 34073, 10, -4 },
              { 3685, 10, -4 },
              { 21473, 10, -4 },
              { 21473, 10, -4 },
              { -6315, 10, -4 },
              { -11315, 10, -4 },
              { -6315, 10, -4 },
              { 8685, 10, -4 },
              { 42164, 10, -4 },
              { -26315, 10, -4 },
              { -36315, 10, -4 },
              { -41315, 10, -4 },
              { -41315, 10, -4 },
              { -51315, 10, -4 },
              { -51315, 10, -4 },
              { -56315, 10, -4 },
              { 39089, 10, -4 },
              { 6785, 10, -4 },
              { 15576, 10, -4 },
              { 19557, 10, -4 },
              { 27369, 10, -4 },
              { 27369, 10, -4 },
              { 19557, 10, -4 },
              { 15576, 10, -4 },
              { -9415, 10, -4 },
              { -9415, 10, -4 },
              { 14054, 10, -4 },
              { 11785, 10, -4 },
              { 3316, 10, -4 },
              { -27392, 10, -4 },
              { -20489, 10, -4 },
              { -38215, 10, -4 },
              { -38215, 10, -4 },
              { 56315, 10, -4 },
              { -54415, 10, -4 },
              { -54415, 10, -4 },
              { -62515, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                7,
                7,
                8,
                9,
                11,
                14,
                15,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                10,
                6,
                8,
                9,
                11,
                10,
                14,
                16,
                15,
                16,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 448, 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 3
      },
      {
        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 1
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003060
0000000000000001D000001E00000800000C0CE19E063E8E930C1600A80334F74C008288203520
2008D8212E4CD80C26FAC4B59B8679A8E6C011C8F9C7BCD8F38EA0000100001000004000020000
200000000000000000'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 "5-(4-benzyloxy-2-methyl-phenyl)-1,4-dimethyl-pyrrole-3-car
boxylic acid"
      },
      {
        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 "1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)-3-pyrrolec
arboxylic acid"
      },
      {
        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 "1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)pyrrole-3-c
arboxylic acid"
      },
      {
        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 "1,4-dimethyl-5-(2-methyl-4-phenylmethoxyphenyl)pyrrole-3-c
arboxylic acid"
      },
      {
        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 "1,4-dimethyl-5-(2-methyl-4-phenylmethoxy-phenyl)pyrrole-3-
carboxylic acid"
      },
      {
        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 "5-(4-benzoxy-2-methyl-phenyl)-1,4-dimethyl-pyrrole-3-carbo
xylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H21NO3/c1-14-11-17(25-13-16-7-5-4-6-8-16)9-10-
18(14)20-15(2)19(21(23)24)12-22(20)3/h4-12H,13H2,1-3H3,(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LCGYBLFPPWHVAA-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.15214353"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H21NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C3=C(C(=CN3C)C(=O)O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C3=C(C(=CN3C)C(=O)O)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 515, 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 "335.15214353"
      }
    },
    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
    }
  }
}