[
  {
    "molid": "mol21318",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12",
        "std_free_energy": -5.810150146484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12",
        "std_free_energy": -1.5388298034667969,
        "relative_population": 0.07865444017194673
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH+]=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12",
        "std_free_energy": -3.999600887298584,
        "relative_population": 0.9213455598280533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]