PC-Compounds ::= {
  {
    id {
      id cid 56592003
    },
    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 {
        f,
        o,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        21,
        18,
        26,
        19,
        27,
        5,
        9,
        13,
        11,
        12,
        14,
        28,
        9,
        10,
        11,
        14,
        12,
        16,
        15,
        17,
        20,
        29,
        30,
        31,
        21,
        22,
        18,
        32,
        19,
        33,
        19,
        34,
        35,
        36,
        23,
        24,
        37,
        25,
        38,
        25,
        39,
        28,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 66474, 10, -4 },
              { 84213, 10, -4 },
              { 3957, 10, -3 },
              { 33734, 10, -4 },
              { 66353, 10, -4 },
              { 24037, 10, -4 },
              { 49032, 10, -4 },
              { 49032, 10, -4 },
              { 57693, 10, -4 },
              { 3957, 10, -3 },
              { 66353, 10, -4 },
              { 36464, 10, -4 },
              { 57693, 10, -4 },
              { 36464, 10, -4 },
              { 57532, 10, -4 },
              { 75453, 10, -4 },
              { 66512, 10, -4 },
              { 75533, 10, -4 },
              { 26678, 10, -4 },
              { 26678, 10, -4 },
              { 43142, 10, -4 },
              { 23572, 10, -4 },
              { 40035, 10, -4 },
              { 3025, 10, -3 },
              { 75115, 10, -4 },
              { 92854, 10, -4 },
              { 27144, 10, -4 },
              { 36669, 10, -4 },
              { 42602, 10, -4 },
              { 57693, 10, -4 },
              { 52127, 10, -4 },
              { 80786, 10, -4 },
              { 254, 10, -2 },
              { 20612, 10, -4 },
              { 27957, 10, -4 },
              { 49209, 10, -4 },
              { 17505, 10, -4 },
              { 44176, 10, -4 },
              { 78235, 10, -4 },
              { 80472, 10, -4 },
              { 71994, 10, -4 },
              { 89733, 10, -4 },
              { 98211, 10, -4 },
              { 95974, 10, -4 }
            },
            y {
              { -5808, 10, -4 },
              { 17713, 10, -4 },
              { 7472, 10, -4 },
              { -26027, 10, -4 },
              { -17979, 10, -4 },
              { -22979, 10, -4 },
              { 37594, 10, -4 },
              { -12979, 10, -4 },
              { -22979, 10, -4 },
              { -7979, 10, -4 },
              { -9932, 10, -4 },
              { -12979, 10, -4 },
              { -35532, 10, -4 },
              { -27979, 10, -4 },
              { -427, 10, -4 },
              { 2436, 10, -4 },
              { -7911, 10, -4 },
              { 7713, 10, -4 },
              { 2505, 10, -4 },
              { -37594, 10, -4 },
              { 1635, 10, -4 },
              { 7016, 10, -4 },
              { 11141, 10, -4 },
              { 16521, 10, -4 },
              { 18584, 10, -4 },
              { 22747, 10, -4 },
              { 2438, 10, -4 },
              { 28089, 10, -4 },
              { -41728, 10, -4 },
              { -36405, 10, -4 },
              { -34179, 10, -4 },
              { 5473, 10, -4 },
              { -11073, 10, -4 },
              { -31527, 10, -4 },
              { -38873, 10, -4 },
              { -43661, 10, -4 },
              { 5738, 10, -4 },
              { 12419, 10, -4 },
              { 21136, 10, -4 },
              { 17389, 10, -4 },
              { 25867, 10, -4 },
              { 28104, 10, -4 },
              { -2919, 10, -4 },
              { -682, 10, -4 },
              { 7796, 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
              },
              aid1 {
                4,
                4,
                5,
                6,
                6,
                8,
                8,
                8,
                9,
                10,
                10,
                12,
                15,
                15,
                16,
                17,
                18,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                9,
                11,
                12,
                14,
                9,
                10,
                11,
                14,
                12,
                16,
                17,
                21,
                22,
                18,
                19,
                19,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.01.05"
        },
        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 { 598, 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 6
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07BB1000000000000000000000000000001600000003C60
80000000000058B1FE00001F00080000000C0CC19E0E3EC6F2081400B20734674400B28C2431B2
2018D8203EFC980DE6E2C4F1DB94B42A66C819CAE80FB0D0F30EE040010200024000C080020400
048000000000000000'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 "4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-f
luoro-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 "4-(3-ethyl-7,8-dimethoxy-1-pyrazolo[3,4-c]quinolinyl)-3-fl
uorobenzonitrile"
      },
      {
        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 "4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fl
uorobenzonitrile"
      },
      {
        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 "4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fl
uorobenzonitrile"
      },
      {
        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 "4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-f
luoranyl-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 "4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-f
luoro-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/C21H17FN4O2/c1-4-26-17-11-24-16-9-19(28-3)18(27-2
)8-14(16)20(17)21(25-26)13-6-5-12(10-23)7-15(13)22/h5-9,11H,4H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ABANOPSXYIRGHW-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 "376.13355396"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H17FN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "376.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F"
      },
      {
        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 { 73, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "376.13355396"
      }
    },
    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
    }
  }
}