pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.03	IUPAC digitized pKa	1	0	Cc1nc(SCC(=O)O)nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)O)nc2c1ncn2C	Cc1[nH+]c(SCC(=O)[O-])nc2c1ncn2C,Cc1nc(SCC(=O)O)nc2c1ncn2C	mol11117	Cc1nc(SCC(=O)O)nc2c1ncn2C
-2.0	IUPAC digitized pKa	2	1	Cc1nc(SCC(=O)O)[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)[O-])[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)O)nc2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)O)[nH+]c2c1ncn2C	Cc1nc(SCC(=O)O)nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)O)nc2c1ncn2C	mol11117	Cc1nc(SCC(=O)O)nc2c1ncn2C