[
  {
    "molid": "mol19614",
    "smiles": "COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1",
        "std_free_energy": -3.9248523712158203,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)[O-])c2C)CCNC3=O)c1",
        "std_free_energy": -9.611770629882812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]