pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.1	AttenGpKa training set	1	0	N#Cc1ccc([NH2+]CO)cc1	N#Cc1ccc(NCO)cc1	mol23728	N#Cc1ccc(NCO)cc1