[
  {
    "molid": "mol18783",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1",
        "std_free_energy": -6.319949150085449,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1",
        "std_free_energy": -2.624342203140259,
        "relative_population": 0.9175692352162343
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[n-]nc2n1",
        "std_free_energy": -0.21457289159297943,
        "relative_population": 0.08243076478376558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]