[
  {
    "molid": "mol18478",
    "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1",
        "std_free_energy": -6.0528154373168945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N-]C(=O)C(F)(F)F)cc1",
        "std_free_energy": -0.5940699577331543,
        "relative_population": 0.9496068018383769
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c([CH-]C(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1",
        "std_free_energy": 2.3421218395233154,
        "relative_population": 0.05039319816162315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]