[
  {
    "molid": "mol20900",
    "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)c[nH+]1",
        "std_free_energy": -4.026589870452881,
        "relative_population": 0.07812153990227765
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2c[nH+]cc(C(=O)[O-])c2)cn1",
        "std_free_energy": -6.2659382820129395,
        "relative_population": 0.7333435111221944
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1",
        "std_free_energy": -4.85946798324585,
        "relative_population": 0.17967396997350094
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1",
        "std_free_energy": -11.209356307983398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]