PC-Compounds ::= {
  {
    id {
      id cid 53313057
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        28,
        28,
        28,
        17,
        29,
        42,
        29,
        13,
        15,
        16,
        19,
        21,
        23,
        16,
        36,
        37,
        25,
        27,
        23,
        40,
        41,
        14,
        19,
        20,
        21,
        16,
        17,
        18,
        24,
        25,
        30,
        22,
        31,
        32,
        23,
        33,
        26,
        34,
        35,
        27,
        38,
        39,
        29
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 37996, 10, -4 },
              { 24335, 10, -4 },
              { 27996, 10, -4 },
              { 5369, 10, -4 },
              { 50316, 10, -4 },
              { 41656, 10, -4 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 74651, 10, -4 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 4001, 10, -3 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 65991, 10, -4 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 32996, 10, -4 },
              { 41656, 10, -4 },
              { 4538, 10, -3 },
              { 57331, 10, -4 },
              { 43301, 10, -4 },
              { 7136, 10, -3 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 866, 10, -3 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 80021, 10, -4 },
              { 74651, 10, -4 },
              { 55685, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 8486, 10, -3 },
              { 866, 10, -3 },
              { 2366, 10, -3 },
              { 7986, 10, -3 },
              { 9986, 10, -3 },
              { 6486, 10, -3 },
              { 9986, 10, -3 },
              { 5486, 10, -3 },
              { 6486, 10, -3 },
              { 8486, 10, -3 },
              { 7986, 10, -3 },
              { 8486, 10, -3 },
              { 9486, 10, -3 },
              { 7986, 10, -3 },
              { 6986, 10, -3 },
              { 9486, 10, -3 },
              { 8486, 10, -3 },
              { 6986, 10, -3 },
              { 7986, 10, -3 },
              { 6986, 10, -3 },
              { 6486, 10, -3 },
              { 6486, 10, -3 },
              { 5486, 10, -3 },
              { 4986, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 9796, 10, -3 },
              { 9106, 10, -3 },
              { 6676, 10, -3 },
              { 8296, 10, -3 },
              { 6796, 10, -3 },
              { 6796, 10, -3 },
              { 10606, 10, -3 },
              { 9676, 10, -3 },
              { 5176, 10, -3 },
              { 4366, 10, -3 },
              { 6796, 10, -3 },
              { 5866, 10, -3 },
              { 1176, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                11,
                11,
                13,
                14,
                14,
                15,
                18,
                18,
                20,
                22,
                24,
                26
              },
              aid2 {
                13,
                15,
                16,
                19,
                21,
                23,
                25,
                27,
                19,
                20,
                21,
                16,
                24,
                25,
                22,
                23,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 476, 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 12
      },
      {
        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 3
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07BB1800000000000000000000000000000000000002C58
B000000000000001F800001F00100800000C0CC19E143DB892481200A803B6F76C0082802D3712
2008D821B874D88860FAC0D5B1942188609002C8C9E71881000E00000000000000000000000000
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-amino-6-(6-amino-3-pyridyl)pyrazin-2-yl]-(3-pyridyl)met
hanone;2,2,2-trifluoroacetic acid"
      },
      {
        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-amino-6-(6-amino-3-pyridinyl)-2-pyrazinyl]-(3-pyridinyl
)methanone;2,2,2-trifluoroacetic acid"
      },
      {
        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-amino-6-(6-aminopyridin-3-yl)pyrazin-2-yl]-pyridin-3-yl
methanone;2,2,2-trifluoroacetic acid"
      },
      {
        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-amino-6-(6-aminopyridin-3-yl)pyrazin-2-yl]-pyridin-3-yl
methanone;2,2,2-trifluoroacetic acid"
      },
      {
        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-azanyl-6-(6-azanylpyridin-3-yl)pyrazin-2-yl]-pyridin-3-
yl-methanone;2,2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        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-amino-6-(6-amino-3-pyridyl)pyrazin-2-yl]-(3-pyridyl)met
hanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H12N6O.C2HF3O2/c16-12-4-3-9(7-19-12)11-8-20-15
(17)13(21-11)14(22)10-2-1-5-18-6-10;3-2(4,5)1(6)7/h1-8H,(H2,16,19)(H2,17,20);(
H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CDSMQTABKMMXFV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "406.10012278"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H13F3N6O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "406.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CN=C1)C(=O)C2=NC(=CN=C2N)C3=CN=C(C=C3)N.C(=O)(C(F)(
F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CN=C1)C(=O)C2=NC(=CN=C2N)C3=CN=C(C=C3)N.C(=O)(C(F)(
F)F)O"
      },
      {
        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 { 158, 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 "406.10012278"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}