[
  {
    "molid": "mol19076",
    "smiles": "CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
        "std_free_energy": -5.747712135314941,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
        "std_free_energy": -6.951336860656738,
        "relative_population": 0.9895747927602847
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]