[
  {
    "molid": "mol14603",
    "smiles": "O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[nH]c21",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[nH]c21",
        "std_free_energy": -5.795468330383301,
        "relative_population": 0.9006103047473234
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[n-]c21",
        "std_free_energy": -3.2122926712036133,
        "relative_population": 0.06802647656968196
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[n-]c21",
        "std_free_energy": -3.851958990097046,
        "relative_population": 0.07418932849544634
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2cn[nH]c21",
        "std_free_energy": -6.375955104827881,
        "relative_population": 0.9257613071343342
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3499999,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.34999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]