[
  {
    "molid": "mol20316",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
        "std_free_energy": -7.205376625061035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1",
        "std_free_energy": 2.0190043449401855,
        "relative_population": 0.30817219393271894
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])nc1",
        "std_free_energy": 2.3824243545532227,
        "relative_population": 0.21427038275854454
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)[nH+]c1",
        "std_free_energy": 1.5809786319732666,
        "relative_population": 0.4775574233087365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]