[
  {
    "molid": "mol18792",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1",
        "std_free_energy": -6.132925033569336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2[nH+]1",
        "std_free_energy": 4.418361663818359,
        "relative_population": 0.13427603181131695
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH+]oc2n1",
        "std_free_energy": 3.4287941455841064,
        "relative_population": 0.36121203421700904
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1",
        "std_free_energy": 3.1607227325439453,
        "relative_population": 0.47226324442242384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]