[
  {
    "molid": "mol21218",
    "smiles": "O/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F",
        "std_free_energy": -6.040513038635254,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F",
        "std_free_energy": -1.844914436340332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]