[
  {
    "molid": "mol35828",
    "smiles": "CCN/C(=C\\C(=O)c1cccc(S(=O)(=O)O)c1)NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN/C(=C\\C(=O)c1cccc(S(=O)(=O)O)c1)NC",
        "std_free_energy": -6.184003829956055,
        "relative_population": 0.9957780302499931
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN/C(=C\\C(=[OH+])c1cccc(S(=O)(=O)O)c1)NC",
        "std_free_energy": 4.270060062408447,
        "relative_population": 0.49967164188274127
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]/C(=C\\C(=O)c1cccc(S(=O)(=O)O)c1)NC",
        "std_free_energy": 4.990106582641602,
        "relative_population": 0.24320498470988644
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN/C(=C\\C(=O)c1cccc(S(=O)(=O)O)c1)[NH2+]C",
        "std_free_energy": 4.934459209442139,
        "relative_population": 0.25712234428485903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]