pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.77	Datawarrior	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
0.99000001	OCHEM	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.67999994754791	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.87999999523163	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.68	AttenGpKa training set	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
15.19	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
8.22	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1