[
  {
    "molid": "mol21658",
    "smiles": "Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N",
        "std_free_energy": -4.58554220199585,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)[NH2+]c2ncns2)cc1C#N",
        "std_free_energy": 3.7762157917022705,
        "relative_population": 0.5125046367642112
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nc[nH+]s2)cc1C#N",
        "std_free_energy": 4.650030612945557,
        "relative_population": 0.21389707407865902
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2[nH+]cns2)cc1C#N",
        "std_free_energy": 4.675473690032959,
        "relative_population": 0.20852352403567856
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH][nH+]cc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N",
        "std_free_energy": 5.839988708496094,
        "relative_population": 0.06507476512145115
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]