PC-Compounds ::= {
  {
    id {
      id cid 68827603
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        11,
        14,
        6,
        9,
        11,
        10,
        16,
        21,
        26,
        28,
        7,
        29,
        30,
        8,
        31,
        32,
        9,
        13,
        15,
        12,
        14,
        14,
        17,
        20,
        18,
        33,
        19,
        34,
        17,
        22,
        35,
        19,
        36,
        37,
        25,
        26,
        23,
        38,
        24,
        39,
        24,
        40,
        41,
        27,
        42,
        43,
        28,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        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,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 33426, 10, -4 },
              { 59674, 10, -4 },
              { 46318, 10, -4 },
              { 3732, 10, -3 },
              { 77619, 10, -4 },
              { 5578, 10, -3 },
              { 55823, 10, -4 },
              { 46387, 10, -4 },
              { 40481, 10, -4 },
              { 46783, 10, -4 },
              { 43211, 10, -4 },
              { 52619, 10, -4 },
              { 42352, 10, -4 },
              { 49889, 10, -4 },
              { 3054, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 3241, 10, -3 },
              { 26504, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 61948, 10, -4 },
              { 5705, 10, -3 },
              { 57145, 10, -4 },
              { 61986, 10, -4 },
              { 46013, 10, -4 },
              { 26878, 10, -4 },
              { 48709, 10, -4 },
              { 29908, 10, -4 },
              { 2034, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 88819, 10, -4 }
            },
            y {
              { 249, 10, -3 },
              { 5809, 10, -4 },
              { -9077, 10, -4 },
              { 20424, 10, -4 },
              { 16763, 10, -4 },
              { -12125, 10, -4 },
              { -22065, 10, -4 },
              { -25194, 10, -4 },
              { -17125, 10, -4 },
              { 17376, 10, -4 },
              { 428, 10, -4 },
              { 25424, 10, -4 },
              { -34344, 10, -4 },
              { 7871, 10, -4 },
              { -18204, 10, -4 },
              { 30424, 10, -4 },
              { 33471, 10, -4 },
              { -35424, 10, -4 },
              { -27354, 10, -4 },
              { 25424, 10, -4 },
              { 15424, 10, -4 },
              { 35424, 10, -4 },
              { 20424, 10, -4 },
              { 30424, 10, -4 },
              { 34084, 10, -4 },
              { 16763, 10, -4 },
              { 34084, 10, -4 },
              { 25424, 10, -4 },
              { -1275, 10, -3 },
              { -6056, 10, -4 },
              { -28123, 10, -4 },
              { -21387, 10, -4 },
              { -39347, 10, -4 },
              { -13201, 10, -4 },
              { 39364, 10, -4 },
              { -41096, 10, -4 },
              { -28023, 10, -4 },
              { 9224, 10, -4 },
              { 41624, 10, -4 },
              { 17324, 10, -4 },
              { 33524, 10, -4 },
              { 39453, 10, -4 },
              { 11394, 10, -4 },
              { 39453, 10, -4 },
              { 25424, 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 {
                4,
                4,
                4,
                5,
                5,
                8,
                8,
                9,
                10,
                12,
                13,
                15,
                16,
                16,
                18,
                20,
                20,
                21,
                22,
                23,
                25,
                27
              },
              aid2 {
                10,
                16,
                21,
                26,
                28,
                9,
                13,
                15,
                12,
                17,
                18,
                19,
                17,
                22,
                19,
                25,
                26,
                23,
                24,
                24,
                27,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 609, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 3
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07B3000000000000000000000000000000162C000003C58
8000000000005801FC00001E00000000000C0CC19E043CC0B30C1800A803B57754008280203702
2008D821B864D80820FAC0D5B1842108608600C8C9071889C09E80000000000200000000000000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-d
ione"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2,3-dihydroindol-1-yl)-2-[2-(3-pyridinyl)-3-indolizinyl
]ethane-1,2-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-d
ione"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H17N3O2/c27-22(23(28)26-13-10-16-6-1-2-9-20(16
)26)21-19(17-7-5-11-24-15-17)14-18-8-3-4-12-25(18)21/h1-9,11-12,14-15H,10,13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "INWINZZQWDVFHH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 43, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "367.132076794"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H17N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "367.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 547, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "367.132076794"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}