pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	Datawarrior	1	0	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
6.3000002	OCHEM	1	0	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
1.5	Datawarrior	2	1	Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12