[
  {
    "molid": "mol17700",
    "smiles": "C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(N)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c2ccccc2c(Nc2ccc([N-]S(C)(=O)=O)cc2)c2ccc(N)cc21",
        "std_free_energy": -2.5093319416046143,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(N)cc21",
        "std_free_energy": -8.595948219299316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]