[
  {
    "molid": "mol17228",
    "smiles": "COc1ccc(O)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(O)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1",
        "std_free_energy": -6.761035919189453,
        "relative_population": 0.9999987845894511
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc([O-])c(/C=N/NS(=O)(=O)Cc2ccccc2)c1",
        "std_free_energy": -1.3099453449249268,
        "relative_population": 0.6009387665430251
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(O)c(/C=N/[N-]S(=O)(=O)Cc2ccccc2)c1",
        "std_free_energy": -0.9005671739578247,
        "relative_population": 0.3990612334569748
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]