pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.37	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)[O-]	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)[O-]	mol12257	CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O
3.3	IUPAC digitized pKa	1	0	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)O	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)[O-]	mol12257	CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O