[
  {
    "molid": "mol21384",
    "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)n3)cc2)C1=O",
        "std_free_energy": -3.9887828826904297,
        "relative_population": 0.9877400075703777
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)[nH+]3)cc2)C1=O",
        "std_free_energy": 5.785493850708008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]