[
  {
    "molid": "mol17763",
    "smiles": "O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(-n2cc[nH+]c2)cc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -5.183034420013428,
        "relative_population": 0.517409436614931
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -5.113368511199951,
        "relative_population": 0.4825905633850691
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(-n2ccnc2)cc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -4.100197792053223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]