[
  {
    "molid": "mol19780",
    "smiles": "N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccncc1NC(=O)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -6.625687599182129,
        "relative_population": 0.994399086955576
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N#Cc1cc[nH+]cc1NC(=O)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": 5.226997375488281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]