[
  {
    "molid": "mol19334",
    "smiles": "CC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1CCN(C(=O)[C@H](CCCN=C(N)N)[N-]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 6.843963146209717,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1CCN(C(=O)[C@H](CCCN=C([NH-])N)[N-]S(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 13.523263931274414,
        "relative_population": 0.3809325544950747
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1CCN(C(=O)[C@H](CCCN=C([NH-])[NH-])NS(=O)(=O)c2ccc3ccccc3c2)CC1",
        "std_free_energy": 13.03767204284668,
        "relative_population": 0.6190674455049253
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]