[
  {
    "molid": "mol21304",
    "smiles": "COc1ccc2[nH]c3ccccc3c(=Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c3ccccc3c(=Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1",
        "std_free_energy": -5.994840621948242,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c3ccccc3c(=[NH+]c3ccc(NS(C)(=O)=O)cc3OC)c2c1",
        "std_free_energy": -3.8347434997558594,
        "relative_population": 0.9576711273163123
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]