pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.74	AttenGpKa training set	0	-1	CCO[C@@](C)(O)n1ccnc1	CCO[C@@](C)([O-])n1ccnc1	mol25888	CCOC(C)(O)n1ccnc1
7.17	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1	mol25888	CCOC(C)(O)n1ccnc1
5.93	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1	mol25888	CCOC(C)(O)n1ccnc1