[
  {
    "molid": "mol16110",
    "smiles": "C[C@@H]1CC[C@H]2C(CN3CCN(CCO)CC3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4",
    "microspecies": [],
    "macro_pka_values": [
      {
        "pka_value": 6.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]