[
  {
    "molid": "mol20774",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1",
        "std_free_energy": -5.93441915512085,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2[nH+]c(N)sc2C1",
        "std_free_energy": -0.5947880744934082,
        "relative_population": 0.36653411783786777
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc([NH3+])sc2C1",
        "std_free_energy": -0.5334390997886658,
        "relative_population": 0.34472349545938663
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1",
        "std_free_energy": -0.35623136162757874,
        "relative_population": 0.28874238670274566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]