pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.99	Datawarrior	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
0.990000009536743	QSARToolbox	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.7	Datawarrior	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.69999980926514	QSARToolbox	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.61	AttenGpKa training set	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1