pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.21	Datawarrior	1	0	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
2.91	Datawarrior	2	1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
2.91000008583069	QSARToolbox	2	1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1