[
  {
    "molid": "mol18173",
    "smiles": "CNCCc1nc(-c2cn(C)c3ccccc23)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCc1nc(-c2cn(C)c3ccccc23)no1",
        "std_free_energy": -3.141028881072998,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]CCc1nc(-c2cn(C)c3ccccc23)no1",
        "std_free_energy": -8.698477745056152,
        "relative_population": 0.948438773980499
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]