[
  {
    "molid": "mol20344",
    "smiles": "Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F",
        "std_free_energy": -6.718246936798096,
        "relative_population": 0.9924491774225868
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2ccccc2c1CC[NH+](Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F",
        "std_free_energy": -6.788710594177246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]