[
  {
    "molid": "mol21423",
    "smiles": "CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1",
        "std_free_energy": -7.272665977478027,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)N1CC[NH+](Cc2noc(-c3cc(Cl)ccc3F)n2)CC1",
        "std_free_energy": -4.334494590759277,
        "relative_population": 0.9864617164597007
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]