[
  {
    "molid": "mol17388",
    "smiles": "Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccncc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)C(C)C)C2",
        "std_free_energy": -6.0855302810668945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccncc1-c1ccc2c(c1)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C2",
        "std_free_energy": -1.6637938022613525,
        "relative_population": 0.22355492225616946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[nH+]cc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)C(C)C)C2",
        "std_free_energy": -2.908862590789795,
        "relative_population": 0.7764450777438305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]