[
  {
    "molid": "mol17186",
    "smiles": "O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F",
        "std_free_energy": -4.092759609222412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1n[nH+]cs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F",
        "std_free_energy": 5.958959579467773,
        "relative_population": 0.2288001839236233
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH+]c2)cc1F",
        "std_free_energy": 6.35316276550293,
        "relative_population": 0.15426098523497137
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F",
        "std_free_energy": 5.30661678314209,
        "relative_population": 0.4393040893358895
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1[nH+]ncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F",
        "std_free_energy": 7.407057762145996,
        "relative_population": 0.0537718921924683
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cc[nH+]nc2)cc1F",
        "std_free_energy": 6.572633743286133,
        "relative_population": 0.12386284931304765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]