pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.01	Datawarrior	1	0	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
6.0100002	OCHEM	1	0	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
2.9	Datawarrior	2	1	Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
2.90000009536743	QSARToolbox	2	1	Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12