[
  {
    "molid": "mol17361",
    "smiles": "COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC",
        "std_free_energy": -3.3785603046417236,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]Cc2ccc3sc(B(O)O)cc3c2)cc1OC",
        "std_free_energy": 1.8007911443710327,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]