[
  {
    "molid": "mol17301",
    "smiles": "O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F",
        "std_free_energy": -5.991519927978516,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2C[NH+]2CCOCC2)cc1F",
        "std_free_energy": -5.599083423614502,
        "relative_population": 0.6535208137982021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2cc[nH+]c2CN2CCOCC2)cc1F",
        "std_free_energy": -4.900071144104004,
        "relative_population": 0.32484953398660654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]