[
  {
    "molid": "mol16426",
    "smiles": "NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -8.339168548583984,
        "relative_population": 0.973631618262535
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -3.2082314491271973,
        "relative_population": 0.0809809617359902
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -5.632047176361084,
        "relative_population": 0.9141821258149267
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]