[
  {
    "molid": "mol16423",
    "smiles": "CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1([NH3+])CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -9.091272354125977,
        "relative_population": 0.9582897520115704
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.704611301422119,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]