PC-Compounds ::= {
  {
    id {
      id cid 56846661
    },
    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,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        12,
        11,
        16,
        4,
        16,
        37,
        18,
        38,
        25,
        7,
        8,
        14,
        15,
        11,
        26,
        27,
        12,
        28,
        29,
        10,
        11,
        12,
        13,
        17,
        30,
        16,
        18,
        31,
        32,
        33,
        34,
        35,
        36,
        19,
        20,
        21,
        22,
        25,
        23,
        39,
        40,
        41,
        42,
        24,
        43,
        24,
        44,
        45
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 17,
        below 30,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 39176, 10, -4 },
              { 5666, 10, -3 },
              { 74783, 10, -4 },
              { 80619, 10, -4 },
              { 8532, 10, -3 },
              { 3, 10, 0 },
              { 39061, 10, -4 },
              { 3, 10, 0 },
              { 48, 10, -1 },
              { 5666, 10, -3 },
              { 48, 10, -1 },
              { 39061, 10, -4 },
              { 6532, 10, -3 },
              { 2, 10, 0 },
              { 25033, 10, -4 },
              { 6532, 10, -3 },
              { 5666, 10, -3 },
              { 74783, 10, -4 },
              { 6532, 10, -3 },
              { 48, 10, -1 },
              { 82226, 10, -4 },
              { 6532, 10, -3 },
              { 48, 10, -1 },
              { 5666, 10, -3 },
              { 7532, 10, -3 },
              { 35124, 10, -4 },
              { 43107, 10, -4 },
              { 27909, 10, -4 },
              { 23891, 10, -4 },
              { 51291, 10, -4 },
              { 19976, 10, -4 },
              { 138, 10, -2 },
              { 20024, 10, -4 },
              { 19652, 10, -4 },
              { 21954, 10, -4 },
              { 30415, 10, -4 },
              { 76709, 10, -4 },
              { 86819, 10, -4 },
              { 42631, 10, -4 },
              { 86366, 10, -4 },
              { 8684, 10, -3 },
              { 78085, 10, -4 },
              { 7069, 10, -3 },
              { 42631, 10, -4 },
              { 5666, 10, -3 }
            },
            y {
              { 7316, 10, -4 },
              { -2303, 10, -3 },
              { -21077, 10, -4 },
              { -1303, 10, -3 },
              { 1197, 10, -3 },
              { -18238, 10, -4 },
              { -23376, 10, -4 },
              { -7822, 10, -4 },
              { -803, 10, -3 },
              { -303, 10, -3 },
              { -1803, 10, -3 },
              { -2683, 10, -4 },
              { -803, 10, -3 },
              { -18276, 10, -4 },
              { -26917, 10, -4 },
              { -1803, 10, -3 },
              { 697, 10, -3 },
              { -4982, 10, -4 },
              { 1197, 10, -3 },
              { 1197, 10, -3 },
              { 1696, 10, -4 },
              { 2197, 10, -3 },
              { 2197, 10, -3 },
              { 2697, 10, -3 },
              { 1197, 10, -3 },
              { -28166, 10, -4 },
              { -28074, 10, -4 },
              { -1985, 10, -4 },
              { -8882, 10, -4 },
              { 7, 10, -3 },
              { -12076, 10, -4 },
              { -183, 10, -2 },
              { -24476, 10, -4 },
              { -23838, 10, -4 },
              { -32299, 10, -4 },
              { -29997, 10, -4 },
              { -2697, 10, -3 },
              { -1303, 10, -3 },
              { 887, 10, -3 },
              { -2919, 10, -4 },
              { 5837, 10, -4 },
              { 6311, 10, -4 },
              { 2507, 10, -3 },
              { 2507, 10, -3 },
              { 3317, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                17,
                17,
                19,
                20,
                22,
                23
              },
              aid2 {
                17,
                19,
                20,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.02.08"
        },
        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 { 777, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 1
      },
      {
        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 '00000371E07BA0000000000000000000000000000001000000003040
80000000000040810000001E00180000000F0C819800330082620000B806A6726400A200012000
0218A8012000D808A03280911080200020900008894F1889C08F80000000001000000000000000
200000000000000000'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 "2-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,
4-b]quinolin-4-yl)benzonitrile"
      },
      {
        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 "2-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,
4-b]quinolin-4-yl)benzonitrile"
      },
      {
        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 "2-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1<I>H</I>-pyra
zolo[3,4-b]quinolin-4-yl)benzonitrile"
      },
      {
        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 "2-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,
4-b]quinolin-4-yl)benzonitrile"
      },
      {
        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 "2-(3,7,7-trimethyl-5-oxidanylidene-2,4,6,8-tetrahydro-1H-p
yrazolo[3,4-b]quinolin-4-yl)benzenecarbonitrile"
      },
      {
        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 "2-(5-keto-3,7,7-trimethyl-2,4,6,8-tetrahydro-1H-pyrazolo[3
,4-b]quinolin-4-yl)benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H20N4O/c1-11-16-17(13-7-5-4-6-12(13)10-21)18-1
4(22-19(16)24-23-11)8-20(2,3)9-15(18)25/h4-7,17H,8-9H2,1-3H3,(H2,22,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HLMOPONLZXTECJ-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 { 25, 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 "332.16371127"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H20N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "332.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC=C4C#N"
      },
      {
        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 { 773, 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 "332.16371127"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}