[
  {
    "molid": "mol2792",
    "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1",
        "std_free_energy": -6.463194370269775,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1",
        "std_free_energy": 2.4583981037139893,
        "relative_population": 0.3667696627731209
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1",
        "std_free_energy": 2.568162441253662,
        "relative_population": 0.32864222321309666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1",
        "std_free_energy": 2.644171714782715,
        "relative_population": 0.3045881140137825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]