[
  {
    "molid": "mol19694",
    "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC",
        "std_free_energy": -4.584027290344238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC",
        "std_free_energy": -6.958272933959961,
        "relative_population": 0.289761800703401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ncco2)c1OC",
        "std_free_energy": -6.930160999298096,
        "relative_population": 0.28172946708972035
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC",
        "std_free_energy": -7.178780555725098,
        "relative_population": 0.3612487684717203
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2[nH+]cco2)c1OC",
        "std_free_energy": -5.49777889251709,
        "relative_population": 0.06725996373515826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]