[
  {
    "molid": "mol16480",
    "smiles": "CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -9.064040184020996,
        "relative_population": 0.8251965772007483
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -6.936483860015869,
        "relative_population": 0.09830405812286419
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -1.44052255153656,
        "relative_population": 0.06035698205496266
      },
      {
        "id": "3_15",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1",
        "std_free_energy": -3.1299684047698975,
        "relative_population": 0.3269222865340892
      },
      {
        "id": "3_16",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1",
        "std_free_energy": -3.5013208389282227,
        "relative_population": 0.4739372462021486
      },
      {
        "id": "3_17",
        "charge": 3,
        "smiles": "C[NH+]1CCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1",
        "std_free_energy": -1.6471158266067505,
        "relative_population": 0.07420784769248857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]