[
  {
    "molid": "mol18863",
    "smiles": "CO/N=C(\\C#N)C1=CCCNC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO/N=C(\\C#N)C1=CCCNC1",
        "std_free_energy": -3.744842052459717,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO/N=C(\\C#N)C1=CCC[NH2+]C1",
        "std_free_energy": -7.370343208312988,
        "relative_population": 0.9832215244130711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]