pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.62	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
8.41	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.74	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.61999988555908	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.13	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.11	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.07	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O