[
  {
    "molid": "mol20673",
    "smiles": "CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N",
        "std_free_energy": -5.896446704864502,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C1N",
        "std_free_energy": -6.660102844238281,
        "relative_population": 0.9933414674171089
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]