[
  {
    "molid": "mol19653",
    "smiles": "CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1",
        "std_free_energy": -5.446615219116211,
        "relative_population": 0.9999998871199902
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1",
        "std_free_energy": -5.988523483276367,
        "relative_population": 0.9337045530936063
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c([O-])cccc32)c1",
        "std_free_energy": -3.34348464012146,
        "relative_population": 0.06629544690639372
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]