[
  {
    "molid": "mol18483",
    "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1",
        "std_free_energy": -6.195221424102783,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1",
        "std_free_energy": -2.7332892417907715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]