[
  {
    "molid": "mol16100",
    "smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2",
        "std_free_energy": -4.359278202056885,
        "relative_population": 0.9999872994227014
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c([O-])c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2",
        "std_free_energy": -5.2581329345703125,
        "relative_population": 0.9285984435555217
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2",
        "std_free_energy": -2.6927762031555176,
        "relative_population": 0.07140155644447828
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]