[
  {
    "molid": "mol21383",
    "smiles": "O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1",
        "std_free_energy": -2.587764263153076,
        "relative_population": 0.9487684506385907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)[nH+]3)cc2)C(=O)N1C1CC1",
        "std_free_energy": 0.3310449719429016,
        "relative_population": 0.05123154936140932
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)[nH+]3)cc2)C(=O)N1C1CC1",
        "std_free_energy": 6.304263114929199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]