[
  {
    "molid": "mol19698",
    "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC",
        "std_free_energy": -3.586122751235962,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ccc(F)cc2)c1OC",
        "std_free_energy": -8.15827751159668,
        "relative_population": 0.3244045320976612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC",
        "std_free_energy": -8.569036483764648,
        "relative_population": 0.48918965901155564
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC",
        "std_free_energy": -7.604212284088135,
        "relative_population": 0.1864058088907833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]