[
  {
    "molid": "mol21185",
    "smiles": "CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -6.424609184265137,
        "relative_population": 0.9790676456756786
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -6.112419605255127,
        "relative_population": 0.9899455118431367
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 1.0977588891983032,
        "relative_population": 0.7539114494860502
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 2.2173423767089844,
        "relative_population": 0.24608855051394982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]