pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.54	Datawarrior	0	-1	COc1ccc2[nH]c3c(c2c1)CCN=C3C	COc1ccc2[n-]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
9.21	Datawarrior	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
4.78999996185303	QSARToolbox	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C