[
  {
    "molid": "mol20604",
    "smiles": "CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1",
        "std_free_energy": -2.9536943435668945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1",
        "std_free_energy": -9.565059661865234,
        "relative_population": 0.9924640332965478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]