[
  {
    "molid": "mol36494",
    "smiles": "NC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 4.74944543838501,
        "relative_population": 0.05602933424622704
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 2.5040221214294434,
        "relative_population": 0.5291641553897631
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 2.8581044673919678,
        "relative_population": 0.37137649167600856
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 16.27564811706543,
        "relative_population": 0.582897324521835
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 17.73802375793457,
        "relative_population": 0.13504869461159572
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1",
        "std_free_energy": 17.116466522216797,
        "relative_population": 0.251437047472228
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]