[
  {
    "molid": "mol20568",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.267057418823242,
        "relative_population": 0.9989610022361711
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]Cc2ccccc2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.40964430570602417,
        "relative_population": 0.10718123932871915
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -1.710218071937561,
        "relative_population": 0.8928187606712809
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]