pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.98	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCOCC3)nc([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1	mol17863	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1