pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.48	IUPAC digitized pKa	0	-1	NC1=[NH+][C@@H](C(=O)[O-])CS1	NC1=N[C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1
8.36	IUPAC digitized pKa	0	-1	NC1=[NH+][C@@H](C(=O)[O-])CS1	NC1=N[C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1
2.03	IUPAC digitized pKa	1	0	NC1=[NH+][C@@H](C(=O)O)CS1	NC1=[NH+][C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1
2.93	IUPAC digitized pKa	1	0	NC1=[NH+][C@@H](C(=O)O)CS1	NC1=[NH+][C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1