[
  {
    "molid": "mol19082",
    "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1",
        "std_free_energy": -3.890881061553955,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCC[NH+]4CCCCC4)cc2-3)cn1",
        "std_free_energy": -8.378748893737793,
        "relative_population": 0.9861312329970435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]