[
  {
    "molid": "mol17540",
    "smiles": "COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1",
        "std_free_energy": -5.310522556304932,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1",
        "std_free_energy": -6.419510364532471,
        "relative_population": 0.12376415695187887
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1",
        "std_free_energy": -8.327615737915039,
        "relative_population": 0.8342083304766872
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]