pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.56	Datawarrior	1	0	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.5599999	OCHEM	1	0	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.2	Datawarrior	2	1	O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.200000002980232	QSARToolbox	2	1	O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1