[
  {
    "molid": "mol20312",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1",
        "std_free_energy": -4.326413154602051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])c(F)c1",
        "std_free_energy": -8.527383804321289,
        "relative_population": 0.9309518962834157
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1",
        "std_free_energy": -5.9259796142578125,
        "relative_population": 0.06904810371658435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]