[
  {
    "molid": "mol16069",
    "smiles": "CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -8.708106994628906,
        "relative_population": 0.9814229238157606
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -6.685207843780518,
        "relative_population": 0.8820386420283565
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1",
        "std_free_energy": -4.560039520263672,
        "relative_population": 0.10532676268009578
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1",
        "std_free_energy": -2.1367340087890625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]