[
  {
    "molid": "mol20779",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)ncc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)ncc2C1",
        "std_free_energy": -6.733353614807129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)[nH+]cc2C1",
        "std_free_energy": 0.06574272364377975,
        "relative_population": 0.34783366673105715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)ncc2C1",
        "std_free_energy": 0.9725954532623291,
        "relative_population": 0.14045282492431127
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH+]c(N)ncc2C1",
        "std_free_energy": 0.14832158386707306,
        "relative_population": 0.32026396171421917
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc([NH3+])ncc2C1",
        "std_free_energy": 0.6628428101539612,
        "relative_population": 0.19144954663041247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]