[
  {
    "molid": "mol16420",
    "smiles": "CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.628368377685547,
        "relative_population": 0.9669817753891377
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -6.1184234619140625,
        "relative_population": 0.9081178623307419
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.7827062606811523,
        "relative_population": 0.08785229806661922
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -2.6190977096557617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]