pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.94	Datawarrior	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
8.9399996	OCHEM	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
9.0	QSARToolbox	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
8.9	AttenGpKa training set	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1