[
  {
    "molid": "mol20401",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -4.620977401733398,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -6.370195388793945,
        "relative_population": 0.07133588176205197
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -8.884119987487793,
        "relative_population": 0.8812347509107382
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]