[
  {
    "molid": "mol2780",
    "smiles": "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1",
        "std_free_energy": -7.234221458435059,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1cccc(Nc2nc([N-]c3ccccc3)n3ncc(C#N)c3n2)c1",
        "std_free_energy": 1.5947879552841187,
        "relative_population": 0.4343006504206958
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)Nc1cccc([N-]c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1",
        "std_free_energy": 1.335383653640747,
        "relative_population": 0.5629221484922114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]