pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.0	OCHEM	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
3.84999990463257	QSARToolbox	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
3.85	AttenGpKa training set	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
-1.0	QSARToolbox	2	1	c1cnc2[nH+]c[nH+]cc2c1,c1c[nH+]c2[nH+]cncc2c1	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	mol8016	c1cnc2ncncc2c1