pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.964	IUPAC digitized pKa	0	-1	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol8542	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
2.69	IUPAC digitized pKa	2	1	O=C(CCNC(=[OH+])OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,O=C(NCCC(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O)OCc1ccccc1	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol8542	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O