[
  {
    "molid": "mol18597",
    "smiles": "COc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1",
        "std_free_energy": -5.124653339385986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c2c1",
        "std_free_energy": -8.757257461547852,
        "relative_population": 0.48303923875746235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1",
        "std_free_energy": -8.772781372070312,
        "relative_population": 0.49059640328445175
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]