[
  {
    "molid": "mol17408",
    "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1",
        "std_free_energy": -3.8701677322387695,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CC[NH+](C)CC1",
        "std_free_energy": -8.797733306884766,
        "relative_population": 0.594337730687939
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CCN(C)CC1",
        "std_free_energy": -7.775252342224121,
        "relative_population": 0.21378412908580383
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1",
        "std_free_energy": -7.164005279541016,
        "relative_population": 0.11601502407711707
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]