PC-Compounds ::= {
  {
    id {
      id cid 67441403
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        20,
        3,
        8,
        11,
        12,
        8,
        14,
        10,
        23,
        32,
        7,
        9,
        10,
        8,
        12,
        13,
        16,
        14,
        15,
        27,
        28,
        29,
        17,
        18,
        30,
        21,
        22,
        19,
        31,
        20,
        33,
        34,
        35,
        36,
        20,
        37,
        24,
        38,
        25,
        39,
        40,
        41,
        42,
        26,
        43,
        26,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 69939, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 6721, 10, -3 },
              { 64103, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 76995, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 83673, 10, -4 },
              { 80102, 10, -4 },
              { 2, 10, 0 },
              { 93458, 10, -4 },
              { 89887, 10, -4 },
              { 96565, 10, -4 },
              { 61072, 10, -4 },
              { 67004, 10, -4 },
              { 66029, 10, -4 },
              { 31951, 10, -4 },
              { 31951, 10, -4 },
              { 2866, 10, -3 },
              { 6001, 10, -3 },
              { 60201, 10, -4 },
              { 68671, 10, -4 },
              { 66401, 10, -4 },
              { 31951, 10, -4 },
              { 81747, 10, -4 },
              { 75961, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 97599, 10, -4 },
              { 91813, 10, -4 },
              { 102632, 10, -4 }
            },
            y {
              { 40591, 10, -4 },
              { -17456, 10, -4 },
              { -9409, 10, -4 },
              { -19409, 10, -4 },
              { 591, 10, -4 },
              { 591, 10, -4 },
              { -4409, 10, -4 },
              { -14409, 10, -4 },
              { 10591, 10, -4 },
              { -4409, 10, -4 },
              { -26962, 10, -4 },
              { -1362, 10, -4 },
              { 15591, 10, -4 },
              { -14409, 10, -4 },
              { -29024, 10, -4 },
              { 15591, 10, -4 },
              { 25591, 10, -4 },
              { 10591, 10, -4 },
              { 25591, 10, -4 },
              { 30591, 10, -4 },
              { -21581, 10, -4 },
              { -38529, 10, -4 },
              { -4409, 10, -4 },
              { -23643, 10, -4 },
              { -40591, 10, -4 },
              { -33148, 10, -4 },
              { -27835, 10, -4 },
              { -33158, 10, -4 },
              { 4532, 10, -4 },
              { -17509, 10, -4 },
              { 12491, 10, -4 },
              { 6791, 10, -4 },
              { 28691, 10, -4 },
              { 5222, 10, -4 },
              { 7491, 10, -4 },
              { 1596, 10, -3 },
              { 28691, 10, -4 },
              { -15687, 10, -4 },
              { -43144, 10, -4 },
              { 96, 10, -3 },
              { -7509, 10, -4 },
              { -9778, 10, -4 },
              { -19028, 10, -4 },
              { -46484, 10, -4 },
              { -34427, 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 {
                2,
                2,
                3,
                4,
                4,
                6,
                6,
                7,
                7,
                9,
                9,
                10,
                13,
                15,
                15,
                16,
                17,
                19,
                21,
                22,
                24,
                25
              },
              aid2 {
                3,
                8,
                12,
                8,
                14,
                7,
                10,
                8,
                12,
                13,
                16,
                14,
                17,
                21,
                22,
                19,
                20,
                20,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 455, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 '00000371E07B81000000000000000000000000000001600000003C60
8000000000005801FC00001D00180000000C08C11B0C3FF0DEC81000A2023667640092842B3192
A01DD8A02874988868E2C0D9D194A408689802C8C8271080C00E80000000001000000000000000
200000000000000000'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 "1-benzyl-4-(4-fluoro-2-methyl-phenyl)-N-methyl-pyrazolo[3,
4-b]pyridin-5-amine"
      },
      {
        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 "4-(4-fluoro-2-methylphenyl)-N-methyl-1-(phenylmethyl)-5-py
razolo[3,4-b]pyridinamine"
      },
      {
        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 "1-benzyl-4-(4-fluoro-2-methylphenyl)-<I>N</I>-methylpyrazo
lo[3,4-b]pyridin-5-amine"
      },
      {
        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 "1-benzyl-4-(4-fluoro-2-methylphenyl)-N-methylpyrazolo[3,4-
b]pyridin-5-amine"
      },
      {
        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 "4-(4-fluoranyl-2-methyl-phenyl)-N-methyl-1-(phenylmethyl)p
yrazolo[3,4-b]pyridin-5-amine"
      },
      {
        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 "[1-benzyl-4-(4-fluoro-2-methyl-phenyl)pyrazolo[3,4-b]pyrid
in-5-yl]-methyl-amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H19FN4/c1-14-10-16(22)8-9-17(14)20-18-11-25-26
(13-15-6-4-3-5-7-15)21(18)24-12-19(20)23-2/h3-12,23H,13H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KATZCDZHXZUKKJ-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 "346.15937479"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H19FN4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "346.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=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 "2021.10.14"
        },
        value fval { 427, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "346.15937479"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}