PC-Compounds ::= {
  {
    id {
      id cid 9886157
    },
    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 {
        p,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        1,
        1,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        7,
        11,
        15,
        15,
        17,
        18,
        15,
        19,
        20,
        12,
        16,
        14,
        16,
        24,
        21,
        21,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        22,
        23,
        37,
        24,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { 33787, 10, -4 },
              { 42447, 10, -4 },
              { 25127, 10, -4 },
              { 25127, 10, -4 },
              { 33787, 10, -4 },
              { 33787, 10, -4 },
              { 42447, 10, -4 },
              { 35259, 10, -4 },
              { 51722, 10, -4 },
              { 4815, 10, -3 },
              { 32152, 10, -4 },
              { 37988, 10, -4 },
              { 1403, 10, -3 },
              { 32152, 10, -4 },
              { 45044, 10, -4 },
              { 2269, 10, -3 },
              { 61507, 10, -4 },
              { 48616, 10, -4 },
              { 41472, 10, -4 },
              { 57935, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 60229, 10, -4 },
              { 67574, 10, -4 },
              { 62786, 10, -4 },
              { 54509, 10, -4 },
              { 4669, 10, -3 },
              { 42722, 10, -4 },
              { 36857, 10, -4 },
              { 37331, 10, -4 },
              { 46087, 10, -4 },
              { 56657, 10, -4 },
              { 64002, 10, -4 },
              { 59214, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 }
            },
            y {
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 63605, 10, -4 },
              { 68986, 10, -4 },
              { 52038, 10, -4 },
              { 7311, 10, -3 },
              { 81158, 10, -4 },
              { 71158, 10, -4 },
              { 89205, 10, -4 },
              { 61543, 10, -4 },
              { 76158, 10, -4 },
              { 66924, 10, -4 },
              { 78491, 10, -4 },
              { 44595, 10, -4 },
              { 49976, 10, -4 },
              { 86158, 10, -4 },
              { 91158, 10, -4 },
              { 86158, 10, -4 },
              { 76158, 10, -4 },
              { 60857, 10, -4 },
              { 65645, 10, -4 },
              { 72991, 10, -4 },
              { 80418, 10, -4 },
              { 84385, 10, -4 },
              { 76565, 10, -4 },
              { 48736, 10, -4 },
              { 3998, 10, -3 },
              { 40454, 10, -4 },
              { 43909, 10, -4 },
              { 48697, 10, -4 },
              { 56043, 10, -4 },
              { 97358, 10, -4 },
              { 89258, 10, -4 },
              { 73058, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                13,
                13,
                14,
                16,
                21,
                22,
                23
              },
              aid2 {
                12,
                16,
                14,
                16,
                24,
                21,
                21,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 351, 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 11
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371C073A1C20000000000000000000000000001600000002C00
0000000000005801F800001E000C0008000808C117043FF0BF181000A2013667640082842F3112
A03DD8203874988868E2C09991942008608002C8C8261000000000000000000000000000000000
000000000000000000'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 "[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylene]-d
imethyl-ammonium;hexafluorophosphate"
      },
      {
        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 "[dimethylamino(3-triazolo[4,5-b]pyridinyloxy)methylidene]-
dimethylammonium;hexafluorophosphate"
      },
      {
        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 "[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]
-dimethylazanium;hexafluorophosphate"
      },
      {
        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 "[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]
-dimethylazanium;hexafluorophosphate"
      },
      {
        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 "[dimethylamino([1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methy
lidene]-dimethyl-azanium;hexafluorophosphate"
      },
      {
        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 "[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylene]-d
imethyl-ammonium;hexafluorophosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H15N6O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-1
6)6-5-7-11-9;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JNWBBCNCSMBKNE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.09491509"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H15F6N6OP"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)C(=[N+](C)C)ON1C2=C(C=CC=N2)N=N1.F[P-](F)(F)(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN(C)C(=[N+](C)C)ON1C2=C(C=CC=N2)N=N1.F[P-](F)(F)(F)(F)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 { 591, 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 "380.09491509"
      }
    },
    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 2,
      tautomers 1
    }
  }
}