[
  {
    "molid": "mol18066",
    "smiles": "COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -5.099254131317139,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1",
        "std_free_energy": -6.2933549880981445,
        "relative_population": 0.9897851427463271
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCN(CCOC)Cc1cc2cc(S([NH-])(=O)=O)oc2s1",
        "std_free_energy": 0.3545175790786743,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]