[
  {
    "molid": "mol20302",
    "smiles": "Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1",
        "std_free_energy": 3.9656944274902344,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1",
        "std_free_energy": 8.883401870727539,
        "relative_population": 0.8394165978521165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]