[
  {
    "molid": "mol18616",
    "smiles": "COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -5.370241165161133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -8.538963317871094,
        "relative_population": 0.43957928780037797
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -8.736928939819336,
        "relative_population": 0.5358122004353739
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]