pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.89	Datawarrior	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8899999	OCHEM	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8899998664856	QSARToolbox	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.6	Datawarrior	2	1	O=Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1