[
  {
    "molid": "mol16414",
    "smiles": "CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.656794548034668,
        "relative_population": 0.9703591877198082
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -6.171226978302002,
        "relative_population": 0.9043835630294728
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.796840190887451,
        "relative_population": 0.08417237490292287
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -2.2367210388183594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]