[
  {
    "molid": "mol17732",
    "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1",
        "std_free_energy": -4.53501033782959,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCN(C)CC5)cc4)CC3)o2)cc1",
        "std_free_energy": -7.679276466369629,
        "relative_population": 0.49323939827903407
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC[NH+](C)CC5)cc4)CC3)o2)cc1",
        "std_free_energy": -7.703788757324219,
        "relative_population": 0.5054792261765442
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]