[
  {
    "molid": "mol16416",
    "smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.713682174682617,
        "relative_population": 0.964533595729023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -4.6298112869262695,
        "relative_population": 0.115590753335659
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -6.65451717376709,
        "relative_population": 0.875470846079851
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.4317526817321777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]