[
  {
    "molid": "mol20409",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F",
        "std_free_energy": -4.484042167663574,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F",
        "std_free_energy": -5.408998489379883,
        "relative_population": 0.06264624191867667
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F",
        "std_free_energy": -8.072104454040527,
        "relative_population": 0.898394839104752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]