PC-Compounds ::= {
  {
    id {
      id cid 4892414
    },
    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,
        46,
        47,
        48
      },
      element {
        f,
        o,
        o,
        n,
        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,
        c,
        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,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        28,
        20,
        29,
        24,
        30,
        5,
        11,
        15,
        12,
        11,
        16,
        16,
        39,
        40,
        25,
        10,
        11,
        12,
        13,
        14,
        17,
        18,
        19,
        16,
        25,
        22,
        23,
        31,
        32,
        33,
        20,
        34,
        21,
        35,
        24,
        24,
        36,
        26,
        37,
        27,
        38,
        28,
        41,
        28,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 7653, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 69939, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 6721, 10, -3 },
              { 3732, 10, -3 },
              { 6721, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 60531, 10, -4 },
              { 76995, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 63638, 10, -4 },
              { 80102, 10, -4 },
              { 73423, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 73103, 10, -4 },
              { 69136, 10, -4 },
              { 61317, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 31951, 10, -4 },
              { 54465, 10, -4 },
              { 81136, 10, -4 },
              { 2866, 10, -3 },
              { 23291, 10, -4 },
              { 59497, 10, -4 },
              { 86168, 10, -4 },
              { 69501, 10, -4 },
              { 63301, 10, -4 },
              { 57101, 10, -4 },
              { 4042, 10, -3 },
              { 31951, 10, -4 },
              { 3422, 10, -3 }
            },
            y {
              { -50534, 10, -4 },
              { 35534, 10, -4 },
              { 45534, 10, -4 },
              { -12513, 10, -4 },
              { -4466, 10, -4 },
              { -14466, 10, -4 },
              { -14466, 10, -4 },
              { 10534, 10, -4 },
              { 534, 10, -4 },
              { 5534, 10, -4 },
              { -9466, 10, -4 },
              { 3581, 10, -4 },
              { 15534, 10, -4 },
              { 534, 10, -4 },
              { -22018, 10, -4 },
              { -9466, 10, -4 },
              { 13087, 10, -4 },
              { 20534, 10, -4 },
              { 20534, 10, -4 },
              { 30534, 10, -4 },
              { 30534, 10, -4 },
              { -29462, 10, -4 },
              { -24081, 10, -4 },
              { 35534, 10, -4 },
              { 5534, 10, -4 },
              { -38967, 10, -4 },
              { -33586, 10, -4 },
              { -41029, 10, -4 },
              { 45534, 10, -4 },
              { 50534, 10, -4 },
              { 1116, 10, -3 },
              { 1898, 10, -3 },
              { 15013, 10, -4 },
              { 17434, 10, -4 },
              { 17434, 10, -4 },
              { 33634, 10, -4 },
              { -28183, 10, -4 },
              { -19466, 10, -4 },
              { -20666, 10, -4 },
              { -11366, 10, -4 },
              { -43581, 10, -4 },
              { -34864, 10, -4 },
              { 45534, 10, -4 },
              { 51734, 10, -4 },
              { 45534, 10, -4 },
              { 55903, 10, -4 },
              { 53634, 10, -4 },
              { 45165, 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,
                5,
                6,
                6,
                9,
                9,
                9,
                10,
                13,
                13,
                14,
                15,
                15,
                18,
                19,
                20,
                21,
                22,
                23,
                26,
                27
              },
              aid2 {
                5,
                11,
                12,
                11,
                16,
                10,
                11,
                12,
                14,
                18,
                19,
                16,
                22,
                23,
                20,
                21,
                24,
                24,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 636, 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 7
      },
      {
        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 1
      },
      {
        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 '00000371E07BB1000000000000000000000000000001600000003C60
8000000000005801FC00001F00180000000C0C819F0A33F6DE481400B20726626400B28C2B2122
A01D982036EC988DAE62C4F9DB84B42A6CC813CAE82F90C0F00EA0000100000040004000020000
008000000000000000'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 "6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methy
l-pyrazolo[3,4-b]pyridine-5-carbonitrile"
      },
      {
        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 "6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methy
l-5-pyrazolo[3,4-b]pyridinecarbonitrile"
      },
      {
        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 "6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methy
lpyrazolo[3,4-b]pyridine-5-carbonitrile"
      },
      {
        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 "6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methy
lpyrazolo[3,4-b]pyridine-5-carbonitrile"
      },
      {
        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 "6-azanyl-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-meth
yl-pyrazolo[3,4-b]pyridine-5-carbonitrile"
      },
      {
        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 "6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methy
l-pyrazolo[3,4-b]pyridine-5-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H18FN5O2/c1-12-19-20(13-4-9-17(29-2)18(10-13)3
0-3)16(11-24)21(25)26-22(19)28(27-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H2,25,2
6)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PKNSYZKRYIFYEB-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 "403.14445300"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H18FN5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "403.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C
=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C
=C4)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 99, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "403.14445300"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}