pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.55	IUPAC digitized pKa	1	0	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	NC[C@H](N)c1ccccc1	mol6239	NCC(N)c1ccccc1
5.757	IUPAC digitized pKa	2	1	[NH3+]C[C@H]([NH3+])c1ccccc1	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	mol6239	NCC(N)c1ccccc1
7.76	AttenGpKa training set	2	1	[NH3+]C[C@H]([NH3+])c1ccccc1	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	mol6239	NCC(N)c1ccccc1