[
  {
    "molid": "mol18770",
    "smiles": "Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -7.0849809646606445,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1",
        "std_free_energy": 8.811502456665039,
        "relative_population": 0.11947729909505508
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1",
        "std_free_energy": 8.103995323181152,
        "relative_population": 0.24241073052988305
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc([N-]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": 7.136115074157715,
        "relative_population": 0.638111970375062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]