[
  {
    "molid": "mol19243",
    "smiles": "Cc1ncc(CN2CSC(CCO)C2C)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c(N)n1",
        "std_free_energy": -5.8907084465026855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c([NH3+])n1",
        "std_free_energy": -3.7157909870147705,
        "relative_population": 0.09730402827160435
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c(CN2CS[C@@H](CCO)[C@@H]2C)c[nH+]1",
        "std_free_energy": -3.528712272644043,
        "relative_population": 0.08070186412848007
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c(N)[nH+]1",
        "std_free_energy": -3.0521621704101562,
        "relative_population": 0.050109548174653636
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(C[NH+]2CS[C@@H](CCO)[C@@H]2C)c(N)n1",
        "std_free_energy": -5.78678560256958,
        "relative_population": 0.771884559425262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]