pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.95	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.66	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.38	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.15	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
8.89	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.33	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.75	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.31	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
8.96	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.28	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.21	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.2	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.23	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.14	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1