pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.79	IUPAC digitized pKa	1	0	CSc1nc2cnc[nH+]c2n1Cc1ccccc1,CSc1[nH+]c2cncnc2n1Cc1ccccc1,CSc1nc2c[nH+]cnc2n1Cc1ccccc1	CSc1nc2cncnc2n1Cc1ccccc1	mol8270	CSc1nc2cncnc2n1Cc1ccccc1
2.84	AttenGpKa training set	1	0	CSc1nc2cnc[nH+]c2n1Cc1ccccc1,CSc1[nH+]c2cncnc2n1Cc1ccccc1,CSc1nc2c[nH+]cnc2n1Cc1ccccc1	CSc1nc2cncnc2n1Cc1ccccc1	mol8270	CSc1nc2cncnc2n1Cc1ccccc1