[
  {
    "molid": "mol20299",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
        "std_free_energy": -7.37606143951416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1",
        "std_free_energy": 1.9748426675796509,
        "relative_population": 0.18792116784921162
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1",
        "std_free_energy": 1.6181427240371704,
        "relative_population": 0.26846552266095386
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
        "std_free_energy": 1.3477258682250977,
        "relative_population": 0.35182692146640926
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1",
        "std_free_energy": 1.9544830322265625,
        "relative_population": 0.19178638802342526
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]