[
  {
    "molid": "mol17389",
    "smiles": "Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@H](NS(=O)(=O)C(C)C)C3)c(C)n1",
        "std_free_energy": -5.913028717041016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@H]([NH2+]S(=O)(=O)C(C)C)C3)c(C)n1",
        "std_free_energy": -2.285855531692505,
        "relative_population": 0.1666278899666793
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@H](NS(=O)(=O)C(C)C)C3)c(C)[nH+]1",
        "std_free_energy": -3.8955726623535156,
        "relative_population": 0.8333721100333207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]