pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.64	Datawarrior	1	0	Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.6399999	OCHEM	1	0	Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.54	Datawarrior	2	1	Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.53999996185303	QSARToolbox	2	1	Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1