PC-Compounds ::= {
  {
    id {
      id cid 68828155
    },
    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,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25
      },
      aid2 {
        11,
        13,
        9,
        10,
        11,
        12,
        15,
        18,
        23,
        25,
        7,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        13,
        14,
        16,
        17,
        16,
        19,
        36,
        22,
        23,
        20,
        37,
        21,
        38,
        21,
        39,
        40,
        24,
        41,
        42,
        25,
        43,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 33426, 10, -4 },
              { 59674, 10, -4 },
              { 46318, 10, -4 },
              { 3732, 10, -3 },
              { 77619, 10, -4 },
              { 52531, 10, -4 },
              { 42746, 10, -4 },
              { 59209, 10, -4 },
              { 39639, 10, -4 },
              { 56103, 10, -4 },
              { 43211, 10, -4 },
              { 46783, 10, -4 },
              { 49889, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 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 },
              { 50218, 10, -4 },
              { 57794, 10, -4 },
              { 36608, 10, -4 },
              { 4254, 10, -3 },
              { 63035, 10, -4 },
              { 64678, 10, -4 },
              { 35814, 10, -4 },
              { 3417, 10, -3 },
              { 62241, 10, -4 },
              { 56308, 10, -4 },
              { 48709, 10, -4 },
              { 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 {
              { -1178, 10, -4 },
              { 2141, 10, -4 },
              { -12745, 10, -4 },
              { 16756, 10, -4 },
              { 13095, 10, -4 },
              { -31756, 10, -4 },
              { -29693, 10, -4 },
              { -24313, 10, -4 },
              { -20188, 10, -4 },
              { -14807, 10, -4 },
              { -324, 10, -3 },
              { 13708, 10, -4 },
              { 4203, 10, -4 },
              { 21756, 10, -4 },
              { 26756, 10, -4 },
              { 29803, 10, -4 },
              { 21756, 10, -4 },
              { 11756, 10, -4 },
              { 31756, 10, -4 },
              { 16756, 10, -4 },
              { 26756, 10, -4 },
              { 30416, 10, -4 },
              { 13095, 10, -4 },
              { 30416, 10, -4 },
              { 21756, 10, -4 },
              { -37508, 10, -4 },
              { -35032, 10, -4 },
              { -30567, 10, -4 },
              { -3589, 10, -3 },
              { -29192, 10, -4 },
              { -21392, 10, -4 },
              { -15309, 10, -4 },
              { -23108, 10, -4 },
              { -13934, 10, -4 },
              { -8611, 10, -4 },
              { 35696, 10, -4 },
              { 5556, 10, -4 },
              { 37956, 10, -4 },
              { 13656, 10, -4 },
              { 29856, 10, -4 },
              { 35785, 10, -4 },
              { 7726, 10, -4 },
              { 35785, 10, -4 },
              { 21756, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                5,
                5,
                12,
                14,
                15,
                15,
                17,
                17,
                18,
                19,
                20,
                22,
                24
              },
              aid2 {
                12,
                15,
                18,
                23,
                25,
                14,
                16,
                16,
                19,
                22,
                23,
                20,
                21,
                21,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 503, 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 '00000371E07B30000000000000000000000000000001600000002C58
B000000000005801F800001E00000000000C0CC19E043CC0B30C1800A803B57754008280203702
2008D821B864D80820FAC0D5B1842108608600C8C9071889C09E80000000000000000000000000
000000000000000000'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-(1-piperidyl)-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-
dione"
      },
      {
        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-(1-piperidinyl)-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-piperidin-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-piperidin-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-piperidin-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-piperidino-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dio
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H19N3O2/c24-19(20(25)22-10-3-1-4-11-22)18-17(1
5-7-6-9-21-14-15)13-16-8-2-5-12-23(16)18/h2,5-9,12-14H,1,3-4,10-11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SVIOTSHMMBANNH-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 { 36, 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 "333.147726857"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H19N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=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 "2021.05.07"
        },
        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 "333.147726857"
      }
    },
    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
    }
  }
}