[
  {
    "molid": "mol19695",
    "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -5.281491279602051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc([NH3+])c2c(-c2ccccn2)c1OC",
        "std_free_energy": -5.219594955444336,
        "relative_population": 0.21598556634306548
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2cccc[nH+]2)c1OC",
        "std_free_energy": -4.100769996643066,
        "relative_population": 0.07055458207960599
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -5.617701053619385,
        "relative_population": 0.32160294067106115
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)[nH+]c(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -5.148018836975098,
        "relative_population": 0.20106645282650126
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC",
        "std_free_energy": -5.095559120178223,
        "relative_population": 0.19079045807976605
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]