[
  {
    "molid": "mol18714",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2",
        "std_free_energy": -5.452550888061523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=[NH2+])C=C2",
        "std_free_energy": -4.090371131896973,
        "relative_population": 0.4110239916627338
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2",
        "std_free_energy": -2.5590529441833496,
        "relative_population": 0.08888411111707195
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2c([nH+]c3ccccc13)CC(=N)C=C2",
        "std_free_energy": -4.286511421203613,
        "relative_population": 0.5000918972201943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]