[
  {
    "molid": "mol20773",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc(N)sc2C1",
        "std_free_energy": -5.831507682800293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc(N)sc2C1",
        "std_free_energy": -0.527206301689148,
        "relative_population": 0.28154709707836956
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc([NH3+])sc2C1",
        "std_free_energy": -0.9335110187530518,
        "relative_population": 0.4226753787115109
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2[nH+]c(N)sc2C1",
        "std_free_energy": -0.5765141248703003,
        "relative_population": 0.29577752421011944
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]