pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.99	Datawarrior	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.9899998	OCHEM	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.98999977111816	QSARToolbox	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.81	Datawarrior	2	1	OCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1