[
  {
    "molid": "mol16744",
    "smiles": "CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1",
        "std_free_energy": -4.196785926818848,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]C(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1",
        "std_free_energy": -9.523002624511719,
        "relative_population": 0.994515799247705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]