[
  {
    "molid": "mol2882",
    "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1",
        "std_free_energy": -6.835860252380371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1",
        "std_free_energy": -0.4263193905353546,
        "relative_population": 0.4568286302294101
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)[nH+]c3)c2)cc1",
        "std_free_energy": 0.10408508777618408,
        "relative_population": 0.268782863215936
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc([NH3+])c(-c3ccc(C(F)(F)F)nc3)c2)cc1",
        "std_free_energy": 0.08344393223524094,
        "relative_population": 0.2743885065546538
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]