[
  {
    "molid": "mol17975",
    "smiles": "O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1",
        "std_free_energy": -4.48515510559082,
        "relative_population": 0.9999989283704812
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1",
        "std_free_energy": -7.496811866760254,
        "relative_population": 0.9824895690077471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]