pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.63	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)c[nH+]1	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1	mol8544	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
4.9	IUPAC digitized pKa	2	1	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)c[nH+]1	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)c[nH+]1	mol8544	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1