[
  {
    "molid": "mol20672",
    "smiles": "NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1",
        "std_free_energy": -4.837397575378418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1=N[C@@]2(c3cccc([N-]C(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1",
        "std_free_energy": 9.567663192749023,
        "relative_population": 0.772917219533311
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]C1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1",
        "std_free_energy": 10.792520523071289,
        "relative_population": 0.22708278046668895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]