[
  {
    "molid": "mol16418",
    "smiles": "CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -8.68527603149414,
        "relative_population": 0.9781896261288653
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -3.9259164333343506,
        "relative_population": 0.09446075323639372
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -6.178750038146973,
        "relative_population": 0.8987618045694855
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -2.348783016204834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]