[
  {
    "molid": "mol17727",
    "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@@H](O)C3)cc2)CC1",
        "std_free_energy": -4.078563213348389,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(C[NH+]3CC[C@@H](O)C3)cc2)CC1",
        "std_free_energy": -8.538122177124023,
        "relative_population": 0.9865660672253859
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]