[
  {
    "molid": "mol19759",
    "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O",
        "std_free_energy": -4.519758701324463,
        "relative_population": 0.9990810504384435
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)[O-]",
        "std_free_energy": -10.12074089050293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]