[
  {
    "molid": "mol19283",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3N2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3N2)cc1",
        "std_free_energy": -6.340247631072998,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3[N-]2)cc1",
        "std_free_energy": -1.4576444625854492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]