[
  {
    "molid": "mol18604",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1",
        "std_free_energy": -5.669365406036377,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(S(C)(=O)=O)ccc23)cc1",
        "std_free_energy": -7.070987224578857,
        "relative_population": 0.5260287594875885
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1",
        "std_free_energy": -6.887159824371338,
        "relative_population": 0.43769769887296583
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]