[
  {
    "molid": "mol16992",
    "smiles": "Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12",
        "std_free_energy": -4.196853160858154,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12",
        "std_free_energy": 6.5193305015563965,
        "relative_population": 0.12601850842540158
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)[NH2+]c4ncns4)cc3F)cc12",
        "std_free_energy": 5.693200588226318,
        "relative_population": 0.28788431106966145
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]oc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12",
        "std_free_energy": 5.6668877601623535,
        "relative_population": 0.29555990184529507
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4[nH+]cns4)cc3F)cc12",
        "std_free_energy": 6.647952556610107,
        "relative_population": 0.11080885981828326
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4nc[nH+]s4)cc3F)cc12",
        "std_free_energy": 6.164312362670898,
        "relative_population": 0.17972841884135868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]