[
  {
    "molid": "mol16430",
    "smiles": "NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.377885818481445,
        "relative_population": 0.9687993913614044
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.360724449157715,
        "relative_population": 0.08898804480582387
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -5.678750514984131,
        "relative_population": 0.9037277002784991
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -2.8655197620391846,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]