pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.74	Datawarrior	1	0	c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
6.7399998	OCHEM	1	0	c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
6.73999977111816	QSARToolbox	1	0	c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
3.74	Datawarrior	2	1	c1ccc(-c2ccc([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)[nH+]n2)cc1	c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1