[
  {
    "molid": "mol20605",
    "smiles": "Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1",
        "std_free_energy": -3.1659860610961914,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -9.129823684692383,
        "relative_population": 0.9865871755197833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]