[
  {
    "molid": "mol16665",
    "smiles": "NCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCc1ccc(CNC(=O)c2csc3nc[n-]c(=O)c23)cc1",
        "std_free_energy": 3.3139781951904297,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCc1ccc(C[N-]C(=O)c2csc3nc[n-]c(=O)c23)cc1",
        "std_free_energy": 13.023531913757324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]