pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.64	IUPAC digitized pKa	0	-1	Oc1nc2ncncc2nc1S	Oc1nc2ncncc2nc1[S-],[O-]c1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
5.59	AttenGpKa training set	0	-1	Oc1nc2ncncc2nc1S	Oc1nc2ncncc2nc1[S-],[O-]c1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
0.76	IUPAC digitized pKa	1	0	Oc1nc2[nH+]cncc2nc1S,Oc1nc2nc[nH+]cc2nc1S,Oc1nc2ncncc2[nH+]c1S	Oc1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
9.42	IUPAC digitized pKa	-1	-2	Oc1nc2ncncc2nc1[S-],[O-]c1nc2ncncc2nc1S	[O-]c1nc2ncncc2nc1[S-]	mol8201	Oc1nc2ncncc2nc1S
9.28	AttenGpKa training set	-1	-2	Oc1nc2ncncc2nc1[S-],[O-]c1nc2ncncc2nc1S	[O-]c1nc2ncncc2nc1[S-]	mol8201	Oc1nc2ncncc2nc1S