[
  {
    "molid": "mol19697",
    "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC",
        "std_free_energy": -3.578016757965088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC",
        "std_free_energy": -7.7336955070495605,
        "relative_population": 0.1918924519863751
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC",
        "std_free_energy": -8.623180389404297,
        "relative_population": 0.467042355957506
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ccccc2)c1OC",
        "std_free_energy": -8.308834075927734,
        "relative_population": 0.3410651920561189
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]