[
  {
    "molid": "mol18366",
    "smiles": "COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1",
        "std_free_energy": -7.284358501434326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Cl)cc1[NH2+]c1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1",
        "std_free_energy": 2.198108434677124,
        "relative_population": 0.3852401805120255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)c[nH+]1",
        "std_free_energy": 1.7307437658309937,
        "relative_population": 0.6147598194879745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]