[
  {
    "molid": "mol16739",
    "smiles": "COc1ccc(CNC(=N)C(F)(Cl)Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CNC(=N)C(F)(Cl)Cl)cc1",
        "std_free_energy": -6.371977806091309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CNC(=[NH2+])C(F)(Cl)Cl)cc1",
        "std_free_energy": -2.6081271171569824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]