[
  {
    "molid": "mol19611",
    "smiles": "N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1",
        "std_free_energy": -6.375476360321045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(OCC[NH+]2CCN(CC(=O)Nc3nccs3)CC2)cc1",
        "std_free_energy": -6.782079696655273,
        "relative_population": 0.6095303394157717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(OCCN2CC[NH+](CC(=O)Nc3nccs3)CC2)cc1",
        "std_free_energy": -6.328089714050293,
        "relative_population": 0.387106071727499
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]