[
  {
    "molid": "mol17974",
    "smiles": "O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1",
        "std_free_energy": -2.260392189025879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CC[NH2+]CC3)cccc2c1",
        "std_free_energy": -4.9130473136901855,
        "relative_population": 0.8417503046320157
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1",
        "std_free_energy": -3.0877928733825684,
        "relative_population": 0.13567047662847057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]