pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.11	Datawarrior	0	-1	O=C(O)Cn1nnnc1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.1099999	OCHEM	0	-1	O=C(O)Cn1nnnc1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.10999989509583	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
-3.44	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccccc1	O=C(O)Cn1n[nH+]nc1-c1ccccc1,O=C(O)Cn1nn[nH+]c1-c1ccccc1,O=C(O)Cn1[nH+]nnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1