pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.79	Datawarrior	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.77999973297119	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.81999969482422	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.53	AttenGpKa training set	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1