[
  {
    "molid": "mol19435",
    "smiles": "CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)c(F)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)c(F)c2)cc1",
        "std_free_energy": -6.420382499694824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)c1ccc(-c2c[nH+]c(Br)n2-c2ccc(F)c(F)c2)cc1",
        "std_free_energy": 1.8682762384414673,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]