[
  {
    "molid": "mol16175",
    "smiles": "COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1",
        "std_free_energy": -4.407095909118652,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)N([N-]C(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1",
        "std_free_energy": 3.0091311931610107,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]