[
  {
    "molid": "mol21178",
    "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -6.227715969085693,
        "relative_population": 0.9837641797314176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -6.118358612060547,
        "relative_population": 0.9898343721005389
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 1.254773497581482,
        "relative_population": 0.5958793202949384
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 1.6430981159210205,
        "relative_population": 0.4041206797050617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]