pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.22	Datawarrior	0	-1	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
8.2200003	OCHEM	0	-1	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.66	Datawarrior	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.6600001	OCHEM	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.66000008583069	QSARToolbox	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1