[
  {
    "molid": "mol18860",
    "smiles": "CO/N=C(\\C#N)C1=CCCN(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO/N=C(\\C#N)C1=CCCN(C)C1",
        "std_free_energy": -5.265216827392578,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO/N=C(\\C#N)C1=CCC[NH+](C)C1",
        "std_free_energy": -6.433981418609619,
        "relative_population": 0.9899353636352817
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]