[
  {
    "molid": "mol19644",
    "smiles": "COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1",
        "std_free_energy": -6.72127103805542,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc2c1c([N-]S(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1",
        "std_free_energy": -5.1456098556518555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]