[
  {
    "molid": "mol16306",
    "smiles": "CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1",
        "std_free_energy": -4.010231971740723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)C1(c2cc([NH+]3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1",
        "std_free_energy": -6.80241584777832,
        "relative_population": 0.10957826475496861
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)C1(c2cc(N3CCOCC3)[nH+]c(-c3cccc4[nH]ccc34)n2)CCNCC1",
        "std_free_energy": -6.160300254821777,
        "relative_population": 0.05765767954310081
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC[NH2+]CC1",
        "std_free_energy": -8.790772438049316,
        "relative_population": 0.8003071814967013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]