[
  {
    "molid": "mol19478",
    "smiles": "Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C",
        "std_free_energy": -5.387189865112305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C",
        "std_free_energy": -6.165383815765381,
        "relative_population": 0.7891231811714688
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C",
        "std_free_energy": -4.845735549926758,
        "relative_population": 0.21087681882853124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]