[
  {
    "molid": "mol18781",
    "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
        "std_free_energy": -7.450280666351318,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
        "std_free_energy": 0.534924328327179,
        "relative_population": 0.17797969806566882
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1",
        "std_free_energy": -0.3812539577484131,
        "relative_population": 0.44489921530385607
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1",
        "std_free_energy": 0.6931887269020081,
        "relative_population": 0.15192775159634364
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1",
        "std_free_energy": 0.29963451623916626,
        "relative_population": 0.22519333503413133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]