[
  {
    "molid": "mol16386",
    "smiles": "NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1",
        "std_free_energy": -6.780564308166504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C1CC[NH+](c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1",
        "std_free_energy": -2.7067112922668457,
        "relative_population": 0.9381260322273764
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)c[nH+]c3ccc(Cl)cc23)CC1",
        "std_free_energy": 0.012073472142219543,
        "relative_population": 0.061873967772623585
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]