pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	AttenGpKa training set	1	0	CCNc1nc(NC(C)C)[nH+]c(SC)n1,CC[NH2+]c1nc(NC(C)C)nc(SC)n1,CCNc1nc(SC)nc(NC(C)C)[nH+]1,CCNc1nc([NH2+]C(C)C)nc(SC)n1,CCNc1nc(NC(C)C)nc(SC)[nH+]1	CCNc1nc(NC(C)C)nc(SC)n1	mol25824	CCNc1nc(NC(C)C)nc(SC)n1