[
  {
    "molid": "mol21307",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12",
        "std_free_energy": -5.814167022705078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)c(N)cc12",
        "std_free_energy": -6.782891273498535,
        "relative_population": 0.39080032275004234
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c([NH3+])cc12",
        "std_free_energy": -6.06131649017334,
        "relative_population": 0.18992361456369955
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12",
        "std_free_energy": -6.807644844055176,
        "relative_population": 0.40059474951575735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]