[
  {
    "molid": "mol19696",
    "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1",
        "std_free_energy": -5.185239791870117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc([NH3+])c2cc1-c1ccccn1",
        "std_free_energy": -5.940361499786377,
        "relative_population": 0.2719333556012139
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1",
        "std_free_energy": -5.706642150878906,
        "relative_population": 0.21525807802931876
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1",
        "std_free_energy": -5.785215854644775,
        "relative_population": 0.23285393648654837
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)[nH+]c(N)c2cc1-c1ccccn1",
        "std_free_energy": -5.648803234100342,
        "relative_population": 0.2031609972099642
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1cccc[nH+]1",
        "std_free_energy": -4.675926208496094,
        "relative_population": 0.07679363267295468
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]