pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.01	AttenGpKa training set	0	-1	Cc1nc(S)nc2c1ncn2C	Cc1nc([S-])nc2c1ncn2C	mol29542	Cc1nc(S)nc2c1ncn2C
0.0	AttenGpKa training set	2	1	Cc1[nH+]c(S)nc2c1[nH+]cn2C,Cc1nc(S)[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(S)[nH+]c2c1ncn2C	Cc1nc(S)[nH+]c2c1ncn2C,Cc1[nH+]c(S)nc2c1ncn2C,Cc1nc(S)nc2c1[nH+]cn2C	mol29542	Cc1nc(S)nc2c1ncn2C