pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.26	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)n2)cc1	mol17852	O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1