[
  {
    "molid": "mol18694",
    "smiles": "O=S(=O)(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.912121772766113,
        "relative_population": 0.6267536649697634
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.3935546875,
        "relative_population": 0.37315224478617726
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -7.56280517578125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]