pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.28	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)n2)cc1	mol17853	O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)nc(NCCCN3CCOCC3)n2)cc1