pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.488	OCHEM	1	0	O[C@H](C[NH2+]c1ccccn1)c1ccccc1,O[C@H](CNc1cccc[nH+]1)c1ccccc1	O[C@H](CNc1ccccn1)c1ccccc1	mol29594	OC(CNc1ccccn1)c1ccccc1
5.85	AttenGpKa training set	1	0	O[C@H](C[NH2+]c1ccccn1)c1ccccc1,O[C@H](CNc1cccc[nH+]1)c1ccccc1	O[C@H](CNc1ccccn1)c1ccccc1	mol29594	OC(CNc1ccccn1)c1ccccc1