[
  {
    "molid": "mol17882",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1",
        "std_free_energy": -4.423726558685303,
        "relative_population": 0.22276659284776845
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2ccc[nH+]c12)C(=O)C1CC1",
        "std_free_energy": -5.673342704772949,
        "relative_population": 0.7772334071522315
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc[nH+]c12)C(=O)C1CC1",
        "std_free_energy": 2.7493200302124023,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc[nH+]c12)C(=[OH+])C1CC1",
        "std_free_energy": 12.874967575073242,
        "relative_population": 0.9991329162287375
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2cccnc12)C(=O)C1CC1",
        "std_free_energy": -10.20195198059082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]