[
  {
    "molid": "mol19454",
    "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1",
        "std_free_energy": -4.318642616271973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C)nc3)CC2)cc(OCC)c1-c1ccccc1",
        "std_free_energy": -6.727029323577881,
        "relative_population": 0.11342752142409417
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)[nH+]c3)CC2)cc(OCC)c1-c1ccccc1",
        "std_free_energy": -6.385116100311279,
        "relative_population": 0.08058002837647356
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1",
        "std_free_energy": -8.687939643859863,
        "relative_population": 0.8059924501994322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]