[
  {
    "molid": "mol21328",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1",
        "std_free_energy": -5.58767032623291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc([NH3+])cc23)cc1",
        "std_free_energy": -7.158504486083984,
        "relative_population": 0.16905966812534312
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(N)cc23)cc1",
        "std_free_energy": -7.876115322113037,
        "relative_population": 0.3464929785395384
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1",
        "std_free_energy": -8.16826343536377,
        "relative_population": 0.46405852127934094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]