pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.14	IUPAC digitized pKa	0	-1	Sc1nc2cncnc2nc1S	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S	mol8162	Sc1nc2cncnc2nc1S
8.01	AttenGpKa training set	0	-1	Sc1nc2cncnc2nc1S	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S	mol8162	Sc1nc2cncnc2nc1S
0.74	IUPAC digitized pKa	2	1	[S-]c1nc2c[nH+]c[nH+]c2[nH+]c1S,[S-]c1nc2[nH+]c[nH+]cc2[nH+]c1S	Sc1nc2ncncc2[nH+]c1S,Sc1nc2cnc[nH+]c2nc1S,Sc1nc2c[nH+]cnc2nc1S	mol8162	Sc1nc2cncnc2nc1S
5.21	IUPAC digitized pKa	-1	-2	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S	[S-]c1nc2cncnc2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
5.16	AttenGpKa training set	-1	-2	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S	[S-]c1nc2cncnc2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S