[
  {
    "molid": "mol19480",
    "smiles": "Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C",
        "std_free_energy": -5.623501300811768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C",
        "std_free_energy": -5.386789321899414,
        "relative_population": 0.24789237741265768
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C",
        "std_free_energy": -6.496674060821533,
        "relative_population": 0.7521076225873422
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]