[
  {
    "molid": "mol20402",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC",
        "std_free_energy": -4.41802978515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC",
        "std_free_energy": -8.547032356262207,
        "relative_population": 0.8152598313462321
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC",
        "std_free_energy": -6.458852291107178,
        "relative_population": 0.1010208376314228
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(Nc3[nH+]c4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC",
        "std_free_energy": -5.996739864349365,
        "relative_population": 0.06363822946542771
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]