[
  {
    "molid": "mol16664",
    "smiles": "O=C(NCc1ccc(CNCc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCc1ccc(CNCc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12",
        "std_free_energy": -5.73250675201416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NCc1ccc(CNCc2[nH]cc[nH+]2)cc1)c1csc2nc[nH]c(=O)c12",
        "std_free_energy": -6.488396167755127,
        "relative_population": 0.28509698511013015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12",
        "std_free_energy": -7.378358840942383,
        "relative_population": 0.694222208349019
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]