[
  {
    "molid": "mol19484",
    "smiles": "CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2",
        "std_free_energy": -2.8261914253234863,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2",
        "std_free_energy": -7.191521167755127,
        "relative_population": 0.15444349193101672
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C(F)(F)c2ccccc2)nc2c1CC[NH2+]CC2",
        "std_free_energy": -8.820137977600098,
        "relative_population": 0.7871706738222092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]