[
  {
    "molid": "mol17680",
    "smiles": "C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21",
        "std_free_energy": -7.252583980560303,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCC[NH3+])cc2)c2ccccc21",
        "std_free_energy": -9.73009204864502,
        "relative_population": 0.9956302270228955
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]