[
  {
    "molid": "mol21349",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c(N)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c(N)cc23)cc1",
        "std_free_energy": -5.633529186248779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c([NH3+])cc23)cc1",
        "std_free_energy": -7.663562774658203,
        "relative_population": 0.20980688066364842
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)c(N)cc23)cc1",
        "std_free_energy": -8.347874641418457,
        "relative_population": 0.4159226720486775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)c(N)cc23)cc1",
        "std_free_energy": -8.188657760620117,
        "relative_population": 0.3547035881301172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]