[
  {
    "molid": "mol20679",
    "smiles": "CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N",
        "std_free_energy": -6.426349639892578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C1N",
        "std_free_energy": -3.1453137397766113,
        "relative_population": 0.9255146333044992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)N=C1N",
        "std_free_energy": -0.6255664825439453,
        "relative_population": 0.07448536669550075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]