[
  {
    "molid": "mol17638",
    "smiles": "CCN(Cc1ccccc1)c1ncc(O)cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1ccccc1)c1ncc(O)cn1",
        "std_free_energy": -6.7314558029174805,
        "relative_population": 0.9595957263414296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(Cc1ccccc1)c1ncc(O)c[nH+]1",
        "std_free_energy": 0.7949576377868652,
        "relative_population": 0.5094859262900537
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](Cc1ccccc1)c1ncc(O)cn1",
        "std_free_energy": 0.8329846262931824,
        "relative_population": 0.4904754570627755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]