[
  {
    "molid": "mol17354",
    "smiles": "O=C(O)CNCc1ccc2sc(B(O)O)cc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]Cc1ccc2sc(B(O)O)cc2c1",
        "std_free_energy": -8.583514213562012,
        "relative_population": 0.9993175333772119
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNCc1ccc2sc(B(O)O)cc2c1",
        "std_free_energy": -6.554503917694092,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]