pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.97	IUPAC digitized pKa	1	0	CNc1nc(SC)nc2c1[nH+]cn2C,CNc1nc(SC)[nH+]c2c1ncn2C,C[NH2+]c1nc(SC)nc2c1ncn2C,CNc1[nH+]c(SC)nc2c1ncn2C	CNc1nc(SC)nc2c1ncn2C	mol8322	CNc1nc(SC)nc2c1ncn2C
3.02	AttenGpKa training set	1	0	CNc1nc(SC)nc2c1[nH+]cn2C,CNc1nc(SC)[nH+]c2c1ncn2C,C[NH2+]c1nc(SC)nc2c1ncn2C,CNc1[nH+]c(SC)nc2c1ncn2C	CNc1nc(SC)nc2c1ncn2C	mol8322	CNc1nc(SC)nc2c1ncn2C