[
  {
    "molid": "mol17313",
    "smiles": "Cn1nc(S(N)(=O)=O)s/c1=N\\C(=O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(S(N)(=O)=O)s/c1=N\\C(=O)C(F)(F)F",
        "std_free_energy": -5.482926368713379,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1nc(S([NH-])(=O)=O)s/c1=N\\C(=O)C(F)(F)F",
        "std_free_energy": -3.962181568145752,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]