[
  {
    "molid": "mol17906",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1",
        "std_free_energy": -3.9344489574432373,
        "relative_population": 0.9933152444547317
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]n(CC(=O)O)c2ccccc12)C(=O)C1CC1",
        "std_free_energy": 7.902864456176758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]