PC-Compounds ::= {
  {
    id {
      id cid 68827677
    },
    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
      },
      element {
        o,
        o,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28
      },
      aid2 {
        19,
        23,
        14,
        19,
        29,
        44,
        29,
        8,
        9,
        12,
        8,
        10,
        11,
        14,
        10,
        13,
        30,
        17,
        18,
        15,
        31,
        16,
        32,
        19,
        16,
        33,
        34,
        20,
        35,
        21,
        36,
        22,
        37,
        22,
        38,
        39,
        24,
        25,
        27,
        40,
        28,
        41,
        27,
        28,
        29,
        42,
        43
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 56499, 10, -4 },
              { 69856, 10, -4 },
              { 43607, 10, -4 },
              { 32892, 10, -4 },
              { 2, 10, 0 },
              { 47502, 10, -4 },
              { 628, 10, -2 },
              { 56964, 10, -4 },
              { 47502, 10, -4 },
              { 56964, 10, -4 },
              { 728, 10, -2 },
              { 38842, 10, -4 },
              { 38842, 10, -4 },
              { 60071, 10, -4 },
              { 30181, 10, -4 },
              { 30181, 10, -4 },
              { 778, 10, -2 },
              { 778, 10, -2 },
              { 53392, 10, -4 },
              { 878, 10, -2 },
              { 878, 10, -2 },
              { 928, 10, -2 },
              { 4982, 10, -3 },
              { 40035, 10, -4 },
              { 52927, 10, -4 },
              { 36464, 10, -4 },
              { 33357, 10, -4 },
              { 46249, 10, -4 },
              { 29785, 10, -4 },
              { 5889, 10, -3 },
              { 38842, 10, -4 },
              { 38842, 10, -4 },
              { 24812, 10, -4 },
              { 24812, 10, -4 },
              { 747, 10, -2 },
              { 747, 10, -2 },
              { 909, 10, -2 },
              { 909, 10, -2 },
              { 99, 10, -1 },
              { 38109, 10, -4 },
              { 58994, 10, -4 },
              { 2729, 10, -3 },
              { 48175, 10, -4 },
              { 28751, 10, -4 }
            },
            y {
              { -304, 10, -4 },
              { 14582, 10, -4 },
              { 11263, 10, -4 },
              { -39582, 10, -4 },
              { -28014, 10, -4 },
              { 29196, 10, -4 },
              { 34196, 10, -4 },
              { 26149, 10, -4 },
              { 39196, 10, -4 },
              { 42244, 10, -4 },
              { 34196, 10, -4 },
              { 24196, 10, -4 },
              { 44196, 10, -4 },
              { 16644, 10, -4 },
              { 29196, 10, -4 },
              { 39196, 10, -4 },
              { 42857, 10, -4 },
              { 25536, 10, -4 },
              { 9201, 10, -4 },
              { 42857, 10, -4 },
              { 25536, 10, -4 },
              { 34196, 10, -4 },
              { -7747, 10, -4 },
              { -5685, 10, -4 },
              { -17253, 10, -4 },
              { -22634, 10, -4 },
              { -13128, 10, -4 },
              { -24696, 10, -4 },
              { -30076, 10, -4 },
              { 48137, 10, -4 },
              { 17996, 10, -4 },
              { 50396, 10, -4 },
              { 26096, 10, -4 },
              { 42296, 10, -4 },
              { 48226, 10, -4 },
              { 20167, 10, -4 },
              { 48226, 10, -4 },
              { 20167, 10, -4 },
              { 34196, 10, -4 },
              { 208, 10, -4 },
              { -18531, 10, -4 },
              { -1185, 10, -3 },
              { -30589, 10, -4 },
              { -44196, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                6,
                7,
                7,
                9,
                9,
                11,
                11,
                12,
                13,
                15,
                17,
                18,
                20,
                21,
                23,
                23,
                24,
                25,
                26,
                26
              },
              aid2 {
                8,
                9,
                12,
                8,
                10,
                10,
                13,
                17,
                18,
                15,
                16,
                16,
                20,
                21,
                22,
                22,
                24,
                25,
                27,
                28,
                27,
                28
              }
            }
          }
        }
      }
    },
    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 { 621, 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 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 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 "2021.10.14"
        },
        value binary '00000371C07A38000000000000000000000000000001600000003C60
8000000000005801F400001E00000800000C0CC19E043CCEB30C1E00A803B4F74C028288203722
2008D821FE6CD80C26FAC4B5BF867B28E6C011C8F98798EDFCDEA0000000000000004000000000
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 "4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic 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 "4-[1,2-dioxo-2-(2-phenyl-3-indolizinyl)ethoxy]benzoic 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 "4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic 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 "4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic 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 "4-[2-oxidanylidene-2-(2-phenylindolizin-3-yl)ethanoyl]oxyb
enzoic 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 "4-[2-keto-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic 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/C23H15NO5/c25-21(23(28)29-18-11-9-16(10-12-18)22(
26)27)20-19(15-6-2-1-3-7-15)14-17-8-4-5-13-24(17)20/h1-14H,(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CKSCRWCDJSCAJV-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 { 53, 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 "385.09502258"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H15NO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)OC4=CC=C(C=C4)C(
=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 "C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)OC4=CC=C(C=C4)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 "2021.10.14"
        },
        value fval { 851, 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 "385.09502258"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}