[
  {
    "molid": "mol17382",
    "smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1",
        "std_free_energy": -7.2695698738098145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)c[nH+]3)cc2C1",
        "std_free_energy": 0.6492037177085876,
        "relative_population": 0.6545141385505276
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)[NH2+][C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1",
        "std_free_energy": 1.2881451845169067,
        "relative_population": 0.3454858614494723
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]