[
  {
    "molid": "mol20333",
    "smiles": "Cc1ncc([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -5.875147342681885,
        "relative_population": 0.07283399823961303
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -8.35852336883545,
        "relative_population": 0.8726712249007977
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -2.8975350856781006,
        "relative_population": 0.061048418402381566
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1",
        "std_free_energy": -5.528750896453857,
        "relative_population": 0.8480020933839395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.478,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]