[
  {
    "molid": "mol17384",
    "smiles": "Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)nc1",
        "std_free_energy": -6.211325645446777,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C3)nc1",
        "std_free_energy": -1.1339884996414185,
        "relative_population": 0.1837651274088427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)[nH+]c1",
        "std_free_energy": -2.6250321865081787,
        "relative_population": 0.8162348725911572
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]