[
  {
    "molid": "mol17386",
    "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1",
        "std_free_energy": -6.119576454162598,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c[nH+]1",
        "std_free_energy": -3.2645351886749268,
        "relative_population": 0.816427692839109
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C3)cn1",
        "std_free_energy": -1.7722054719924927,
        "relative_population": 0.18357230716089099
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]