[
  {
    "molid": "mol18779",
    "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -7.332179546356201,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1",
        "std_free_energy": 7.8342485427856445,
        "relative_population": 0.052149631709319515
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1",
        "std_free_energy": 7.094172954559326,
        "relative_population": 0.10931052744398229
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc([N-]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": 5.056703567504883,
        "relative_population": 0.8385398408466982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]