[
  {
    "molid": "mol18410",
    "smiles": "CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
        "std_free_energy": -5.160788059234619,
        "relative_population": 0.05343813640633611
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
        "std_free_energy": -7.9771342277526855,
        "relative_population": 0.8932538656361237
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1",
        "std_free_energy": -1.4917926788330078,
        "relative_population": 0.11019752013504829
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1",
        "std_free_energy": -1.1069331169128418,
        "relative_population": 0.07499450402868714
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
        "std_free_energy": -2.891270160675049,
        "relative_population": 0.44663954174483717
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1",
        "std_free_energy": -1.021612286567688,
        "relative_population": 0.06886127688131684
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1",
        "std_free_energy": -1.240787386894226,
        "relative_population": 0.08573568224620387
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
        "std_free_energy": -1.136887788772583,
        "relative_population": 0.07727492388998008
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1",
        "std_free_energy": -1.0510261058807373,
        "relative_population": 0.07091683271229643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]