PC-Compounds ::= {
  {
    id {
      id cid 60159487
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        24
      },
      aid2 {
        20,
        15,
        12,
        13,
        15,
        5,
        9,
        14,
        6,
        16,
        16,
        22,
        23,
        24,
        10,
        11,
        25,
        12,
        26,
        27,
        13,
        28,
        29,
        30,
        31,
        32,
        33,
        16,
        18,
        17,
        20,
        21,
        19,
        34,
        22,
        35,
        23,
        24,
        36,
        37,
        38,
        39
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 72566, 10, -4 },
              { 52531, 10, -4 },
              { 56103, 10, -4 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 88564, 10, -4 },
              { 49889, 10, -4 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 46318, 10, -4 },
              { 62781, 10, -4 },
              { 3732, 10, -3 },
              { 59209, 10, -4 },
              { 3732, 10, -3 },
              { 68994, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 75673, 10, -4 },
              { 72101, 10, -4 },
              { 2, 10, 0 },
              { 85458, 10, -4 },
              { 81886, 10, -4 },
              { 5403, 10, -3 },
              { 37742, 10, -4 },
              { 39385, 10, -4 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 46112, 10, -4 },
              { 40179, 10, -4 },
              { 6825, 10, -3 },
              { 66607, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 6796, 10, -3 },
              { 14631, 10, -4 },
              { 89598, 10, -4 },
              { 83812, 10, -4 }
            },
            y {
              { 6333, 10, -4 },
              { 28662, 10, -4 },
              { 11714, 10, -4 },
              { -16802, 10, -4 },
              { -24849, 10, -4 },
              { -32896, 10, -4 },
              { -34849, 10, -4 },
              { 27406, 10, -4 },
              { -7296, 10, -4 },
              { 147, 10, -4 },
              { -5234, 10, -4 },
              { 9652, 10, -4 },
              { 4271, 10, -4 },
              { -19849, 10, -4 },
              { 21219, 10, -4 },
              { -29849, 10, -4 },
              { 23282, 10, -4 },
              { -14849, 10, -4 },
              { -19849, 10, -4 },
              { 15838, 10, -4 },
              { 32787, 10, -4 },
              { -29849, 10, -4 },
              { 17901, 10, -4 },
              { 34849, 10, -4 },
              { -11911, 10, -4 },
              { 3067, 10, -4 },
              { -4732, 10, -4 },
              { -11431, 10, -4 },
              { -6108, 10, -4 },
              { 15849, 10, -4 },
              { 10525, 10, -4 },
              { 1351, 10, -4 },
              { 915, 10, -3 },
              { -8649, 10, -4 },
              { -16749, 10, -4 },
              { 37401, 10, -4 },
              { -32949, 10, -4 },
              { 13286, 10, -4 },
              { 40742, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                7,
                7,
                8,
                8,
                14,
                14,
                17,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                5,
                14,
                6,
                16,
                16,
                22,
                23,
                24,
                16,
                18,
                20,
                21,
                19,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 458, 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 2
      },
      {
        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 '00000371C07BA1000000000000000000000000000001600000002C58
B000000000005801FE00001F00080000000C28C19F0C3DF0BF081000AA033777740082842F3592
A01DD8213874D88868F2C0DD91942108608602C8C9A61400000A00000000000000000000000000
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 "(3-fluoro-4-pyridyl)-[4-(triazolo[4,5-b]pyridin-1-yl)-1-pi
peridyl]methanone"
      },
      {
        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 "(3-fluoro-4-pyridinyl)-[4-(1-triazolo[4,5-b]pyridinyl)-1-p
iperidinyl]methanone"
      },
      {
        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 "(3-fluoropyridin-4-yl)-[4-(triazolo[4,5-b]pyridin-1-yl)pip
eridin-1-yl]methanone"
      },
      {
        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 "(3-fluoropyridin-4-yl)-[4-(triazolo[4,5-b]pyridin-1-yl)pip
eridin-1-yl]methanone"
      },
      {
        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 "(3-fluoranylpyridin-4-yl)-[4-([1,2,3]triazolo[4,5-b]pyridi
n-1-yl)piperidin-1-yl]methanone"
      },
      {
        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 "(3-fluoro-4-pyridyl)-[4-(triazolo[4,5-b]pyridin-1-yl)piper
idino]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H15FN6O/c17-13-10-18-7-3-12(13)16(24)22-8-4-11
(5-9-22)23-14-2-1-6-19-15(14)20-21-23/h1-3,6-7,10-11H,4-5,8-9H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RMACMDHDTFNTDA-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 { 1, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.12913729"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H15FN6O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1N2C3=C(N=CC=C3)N=N2)C(=O)C4=C(C=NC=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1N2C3=C(N=CC=C3)N=N2)C(=O)C4=C(C=NC=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 "2021.05.07"
        },
        value fval { 768, 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 "326.12913729"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}