[
  {
    "molid": "mol16087",
    "smiles": "CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1",
        "std_free_energy": -5.174069881439209,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]c1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1",
        "std_free_energy": 1.0448684692382812,
        "relative_population": 0.9945413673752009
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]