[
  {
    "molid": "mol18598",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1",
        "std_free_energy": -5.5447821617126465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(Cl)cc23)cc1",
        "std_free_energy": -7.773553371429443,
        "relative_population": 0.40621328884958097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(Cl)cc23)cc1",
        "std_free_energy": -8.108118057250977,
        "relative_population": 0.5676148169302867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]