[
  {
    "molid": "mol16405",
    "smiles": "Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(F)c(N2CC([NH3+])C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -8.526115417480469,
        "relative_population": 0.8291845476972952
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c(F)c([NH+]2CC(N)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -5.802999019622803,
        "relative_population": 0.05445236851530072
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -6.534040451049805,
        "relative_population": 0.11311078976168694
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1",
        "std_free_energy": -2.7752745151519775,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]