pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.95	Datawarrior	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.9499998	OCHEM	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.94999980926514	QSARToolbox	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
3.6	Datawarrior	2	1	c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCC[NH+]2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1