pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.9	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccccc21	CC1=NCCc2c1[n-]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
8.99	Datawarrior	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
8.9899998	OCHEM	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
5.01000022888184	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21