[
  {
    "molid": "mol16235",
    "smiles": "CS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)ccc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)ccc2c1=O",
        "std_free_energy": -5.172918319702148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)Nn1c(=O)[n-]c2cc(Cl)ccc2c1=O",
        "std_free_energy": -3.740772008895874,
        "relative_population": 0.22242394912838961
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(Cl)ccc2c1=O",
        "std_free_energy": -4.992368221282959,
        "relative_population": 0.7775760508716103
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]