[
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    "molid": "mol35827",
    "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1",
        "std_free_energy": -3.7758665084838867,
        "relative_population": 0.11463827919726524
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1",
        "std_free_energy": -5.071701526641846,
        "relative_population": 0.4188935335412234
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        "id": "0_3",
        "charge": 0,
        "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1",
        "std_free_energy": -5.179274559020996,
        "relative_population": 0.4664681872615115
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      {
        "id": "-1_1",
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        "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1",
        "std_free_energy": -7.362359046936035,
        "relative_population": 0.9999980885506781
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]