pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.16	IUPAC digitized pKa	0	-1	Sc1nc2cncnc2n1Cc1ccccc1	[S-]c1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
7.11	AttenGpKa training set	0	-1	Sc1nc2cncnc2n1Cc1ccccc1	[S-]c1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
1.69	AttenGpKa training set	1	0	Sc1[nH+]c2cncnc2n1Cc1ccccc1,Sc1nc2cnc[nH+]c2n1Cc1ccccc1,Sc1nc2c[nH+]cnc2n1Cc1ccccc1	Sc1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1