[
  {
    "molid": "mol19700",
    "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1",
        "std_free_energy": -6.111036777496338,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)[nH+]c1",
        "std_free_energy": -2.662404775619507,
        "relative_population": 0.08178957707485322
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc([NH2+]CCCn2ccnc2)nc1",
        "std_free_energy": -2.742527484893799,
        "relative_population": 0.08861246401982914
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2cc[nH+]c2)nc1",
        "std_free_energy": -4.871460914611816,
        "relative_population": 0.7448672055142029
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nn(C)c(C)c1[NH2+]S(=O)(=O)c1ccc(NCCCn2ccnc2)nc1",
        "std_free_energy": -2.2788429260253906,
        "relative_population": 0.05573386582834563
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]