pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	IUPAC digitized pKa	0	-1	Oc1nc2cncnc2nc1S	[O-]c1nc2cncnc2nc1S,Oc1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
5.95	AttenGpKa training set	0	-1	Oc1nc2cncnc2nc1S	[O-]c1nc2cncnc2nc1S,Oc1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
0.98	IUPAC digitized pKa	1	0	Oc1[nH+]c2cncnc2nc1S,Oc1nc2c[nH+]cnc2nc1S,Oc1nc2cnc[nH+]c2nc1S	Oc1nc2cncnc2nc1S	mol8200	Oc1nc2cncnc2nc1S
9.75	IUPAC digitized pKa	-1	-2	[O-]c1nc2cncnc2nc1S,Oc1nc2cncnc2nc1[S-]	[O-]c1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
9.62	AttenGpKa training set	-1	-2	[O-]c1nc2cncnc2nc1S,Oc1nc2cncnc2nc1[S-]	[O-]c1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S