[
  {
    "molid": "mol16525",
    "smiles": "Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1",
        "std_free_energy": -5.95974063873291,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1",
        "std_free_energy": -6.883234977722168,
        "relative_population": 0.9914921307384357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]