PC-Compounds ::= {
  {
    id {
      id cid 71552054
    },
    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
      },
      element {
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        12,
        15,
        5,
        6,
        8,
        14,
        22,
        7,
        10,
        9,
        12,
        9,
        15,
        11,
        14,
        27,
        13,
        28,
        13,
        29,
        16,
        30,
        17,
        18,
        19,
        20,
        21,
        31,
        32,
        33,
        34,
        23,
        35,
        24,
        36,
        25,
        37,
        25,
        38,
        26,
        39,
        26,
        40,
        41,
        42
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 59167, 10, -4 },
              { 5455, 10, -3 },
              { 4866, 10, -3 },
              { 4, 10, 0 },
              { 4866, 10, -3 },
              { 58122, 10, -4 },
              { 58122, 10, -4 },
              { 4, 10, 0 },
              { 63958, 10, -4 },
              { 4, 10, 0 },
              { 31339, 10, -4 },
              { 61229, 10, -4 },
              { 31339, 10, -4 },
              { 35, 10, -1 },
              { 61229, 10, -4 },
              { 71014, 10, -4 },
              { 25, 10, -1 },
              { 71014, 10, -4 },
              { 7412, 10, -3 },
              { 77692, 10, -4 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 83905, 10, -4 },
              { 87477, 10, -4 },
              { 25, 10, -1 },
              { 90584, 10, -4 },
              { 70158, 10, -4 },
              { 4, 10, 0 },
              { 2597, 10, -3 },
              { 2597, 10, -3 },
              { 219, 10, -2 },
              { 72292, 10, -4 },
              { 7708, 10, -3 },
              { 69735, 10, -4 },
              { 6998, 10, -3 },
              { 75766, 10, -4 },
              { 138, 10, -2 },
              { 381, 10, -2 },
              { 85832, 10, -4 },
              { 91618, 10, -4 },
              { 21901, 10, -4 },
              { 96651, 10, -4 }
            },
            y {
              { -21845, 10, -4 },
              { 30488, 10, -4 },
              { 493, 10, -4 },
              { -21828, 10, -4 },
              { 10493, 10, -4 },
              { -2554, 10, -4 },
              { 1354, 10, -3 },
              { -4507, 10, -4 },
              { 5493, 10, -4 },
              { 15493, 10, -4 },
              { 493, 10, -4 },
              { -1206, 10, -3 },
              { 10493, 10, -4 },
              { -13168, 10, -4 },
              { 23045, 10, -4 },
              { -14122, 10, -4 },
              { -13168, 10, -4 },
              { 25108, 10, -4 },
              { -23627, 10, -4 },
              { -6679, 10, -4 },
              { -21828, 10, -4 },
              { -30488, 10, -4 },
              { -25689, 10, -4 },
              { -8741, 10, -4 },
              { -30488, 10, -4 },
              { -18246, 10, -4 },
              { 5493, 10, -4 },
              { 21693, 10, -4 },
              { -2607, 10, -4 },
              { 13593, 10, -4 },
              { -7798, 10, -4 },
              { 19041, 10, -4 },
              { 26386, 10, -4 },
              { 31174, 10, -4 },
              { -28242, 10, -4 },
              { -786, 10, -4 },
              { -21828, 10, -4 },
              { -35857, 10, -4 },
              { -31582, 10, -4 },
              { -4126, 10, -4 },
              { -35858, 10, -4 },
              { -19525, 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 {
                3,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                7,
                8,
                10,
                11,
                14,
                16,
                16,
                17,
                19,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                6,
                8,
                14,
                22,
                7,
                10,
                9,
                9,
                11,
                13,
                13,
                17,
                19,
                20,
                21,
                23,
                24,
                25,
                25,
                26,
                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 { 528, 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 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 4
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003C58
8000000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B47744008280203702
2008D821B864D80860FAC095B1942188608000C8C9C71C8BC0BE00000000000000000000000000
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-[3-benzoyl-5-(2-pyridyl)indolizin-1-yl]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-[3-benzoyl-5-(2-pyridinyl)-1-indolizinyl]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-(3-benzoyl-5-pyridin-2-ylindolizin-1-yl)ethanone"
      },
      {
        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-(3-benzoyl-5-pyridin-2-ylindolizin-1-yl)ethanone"
      },
      {
        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-[3-(phenylcarbonyl)-5-pyridin-2-yl-indolizin-1-yl]ethano
ne"
      },
      {
        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-[3-benzoyl-5-(2-pyridyl)indolizin-1-yl]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/C22H16N2O2/c1-15(25)17-14-21(22(26)16-8-3-2-4-9-1
6)24-19(17)11-7-12-20(24)18-10-5-6-13-23-18/h2-14H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KNYDVJJNDKURAZ-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 { 45, 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 "340.121177757"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H16N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "340.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=C2C=CC=C(N2C(=C1)C(=O)C3=CC=CC=C3)C4=CC=CC=N4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=C2C=CC=C(N2C(=C1)C(=O)C3=CC=CC=C3)C4=CC=CC=N4"
      },
      {
        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 { 514, 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 "340.121177757"
      }
    },
    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
    }
  }
}