[
  {
    "molid": "mol19692",
    "smiles": "COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -6.1626996994018555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -4.2589030265808105,
        "relative_population": 0.18157619709976439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -4.921151161193848,
        "relative_population": 0.35210291990318177
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2cccc[nH+]2)c1OC",
        "std_free_energy": -3.9541449546813965,
        "relative_population": 0.13387644367158325
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)[nH+]c(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -4.249492168426514,
        "relative_population": 0.17987542468093942
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc([NH3+])c2c(-c2ccccn2)c1OC",
        "std_free_energy": -3.8187880516052246,
        "relative_population": 0.1169282395396518
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]