[
  {
    "molid": "mol17644",
    "smiles": "N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1",
        "std_free_energy": -5.619668006896973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(S(=O)(=O)C2(F)CC[NH+](CCc3ccc(F)cc3F)CC2)cc1",
        "std_free_energy": -5.338686943054199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]