[
  {
    "molid": "mol18595",
    "smiles": "COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12",
        "std_free_energy": -5.349266529083252,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12",
        "std_free_energy": -8.690373420715332,
        "relative_population": 0.46164181964503553
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12",
        "std_free_energy": -8.79131031036377,
        "relative_population": 0.5106713322701515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]