[
  {
    "molid": "mol21655",
    "smiles": "Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl",
        "std_free_energy": -4.245844841003418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2[nH+]ncs2)cc1Cl",
        "std_free_energy": 4.569857597351074,
        "relative_population": 0.21038421742594338
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl",
        "std_free_energy": 4.8102006912231445,
        "relative_population": 0.16543731668815448
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+][nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl",
        "std_free_energy": 5.405523300170898,
        "relative_population": 0.09121959787690136
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2n[nH+]cs2)cc1Cl",
        "std_free_energy": 4.630584716796875,
        "relative_population": 0.19798838084469358
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)[NH2+]c2nncs2)cc1Cl",
        "std_free_energy": 4.104750633239746,
        "relative_population": 0.33497048716430733
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]