PC-Compounds ::= {
  {
    id {
      id cid 67105901
    },
    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,
        47,
        48
      },
      element {
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        13,
        22,
        14,
        18,
        25,
        18,
        6,
        8,
        11,
        7,
        14,
        9,
        10,
        9,
        12,
        30,
        16,
        17,
        13,
        31,
        15,
        32,
        15,
        18,
        33,
        19,
        34,
        20,
        35,
        21,
        36,
        21,
        37,
        38,
        23,
        24,
        26,
        39,
        27,
        40,
        29,
        41,
        42,
        28,
        43,
        28,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 94315, 10, -4 },
              { 80958, 10, -4 },
              { 68067, 10, -4 },
              { 71962, 10, -4 },
              { 81424, 10, -4 },
              { 8726, 10, -3 },
              { 71962, 10, -4 },
              { 81424, 10, -4 },
              { 9726, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 8453, 10, -3 },
              { 54641, 10, -4 },
              { 10226, 10, -3 },
              { 10226, 10, -3 },
              { 77852, 10, -4 },
              { 11226, 10, -3 },
              { 11226, 10, -3 },
              { 11726, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 7428, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 77387, 10, -4 },
              { 8335, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 49272, 10, -4 },
              { 9916, 10, -3 },
              { 9916, 10, -3 },
              { 11536, 10, -3 },
              { 11536, 10, -3 },
              { 12346, 10, -3 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 70454, 10, -4 },
              { 68811, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 71494, 10, -4 },
              { 79313, 10, -4 },
              { 8328, 10, -3 }
            },
            y {
              { 10724, 10, -4 },
              { 111, 10, -3 },
              { -13776, 10, -4 },
              { -2209, 10, -4 },
              { 15724, 10, -4 },
              { 12677, 10, -4 },
              { 20724, 10, -4 },
              { 25724, 10, -4 },
              { 28772, 10, -4 },
              { 20724, 10, -4 },
              { 10724, 10, -4 },
              { 30724, 10, -4 },
              { 15724, 10, -4 },
              { 3172, 10, -4 },
              { 25724, 10, -4 },
              { 29385, 10, -4 },
              { 12064, 10, -4 },
              { -4271, 10, -4 },
              { 29385, 10, -4 },
              { 12064, 10, -4 },
              { 20724, 10, -4 },
              { 15724, 10, -4 },
              { 10724, 10, -4 },
              { 25724, 10, -4 },
              { -21219, 10, -4 },
              { 15724, 10, -4 },
              { 30724, 10, -4 },
              { 25724, 10, -4 },
              { -30724, 10, -4 },
              { 34665, 10, -4 },
              { 4524, 10, -4 },
              { 36924, 10, -4 },
              { 28824, 10, -4 },
              { 34754, 10, -4 },
              { 6695, 10, -4 },
              { 34754, 10, -4 },
              { 6695, 10, -4 },
              { 20724, 10, -4 },
              { 4524, 10, -4 },
              { 28824, 10, -4 },
              { -1634, 10, -3 },
              { -2414, 10, -3 },
              { 12624, 10, -4 },
              { 36924, 10, -4 },
              { 28824, 10, -4 },
              { -32651, 10, -4 },
              { -36618, 10, -4 },
              { -28798, 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 {
                5,
                5,
                5,
                6,
                7,
                8,
                8,
                10,
                10,
                11,
                12,
                13,
                16,
                17,
                19,
                20,
                22,
                22,
                23,
                24,
                26,
                27
              },
              aid2 {
                6,
                8,
                11,
                7,
                9,
                9,
                12,
                16,
                17,
                13,
                15,
                15,
                19,
                20,
                21,
                21,
                23,
                24,
                26,
                27,
                28,
                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 { 567, 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 4
      },
      {
        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 7
      },
      {
        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 '00000371E07A38000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C068288203762
2008D821FF6CD80E26FAC4B5BF873928E6C011D8E907B8C9F09E80000000000000000000000000
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 "ethyl 2-oxo-2-(6-phenoxy-2-phenyl-indolizin-3-yl)acetate"
      },
      {
        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 "2-oxo-2-(6-phenoxy-2-phenyl-3-indolizinyl)acetic acid
 ethyl ester"
      },
      {
        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 "ethyl 2-oxo-2-(6-phenoxy-2-phenylindolizin-3-yl)acetate"
      },
      {
        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 "ethyl 2-oxo-2-(6-phenoxy-2-phenylindolizin-3-yl)acetate"
      },
      {
        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 "ethyl
 2-oxidanylidene-2-(6-phenoxy-2-phenyl-indolizin-3-yl)ethanoate"
      },
      {
        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 "2-keto-2-(6-phenoxy-2-phenyl-indolizin-3-yl)acetic acid
 ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H19NO4/c1-2-28-24(27)23(26)22-21(17-9-5-3-6-10
-17)15-18-13-14-20(16-25(18)22)29-19-11-7-4-8-12-19/h3-16H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MSYVIKMSAIUOQF-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 { 61, 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 "385.13140809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H19NO4"
      },
      {
        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 "CCOC(=O)C(=O)C1=C(C=C2N1C=C(C=C2)OC3=CC=CC=C3)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C(=O)C1=C(C=C2N1C=C(C=C2)OC3=CC=CC=C3)C4=CC=CC=C4"
      },
      {
        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 { 57, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.13140809"
      }
    },
    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
    }
  }
}