pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	OCHEM	0	-1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
9.77	AttenGpKa training set	0	-1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
5.88	OCHEM	1	0	CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
3.13	AttenGpKa training set	1	0	CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1