pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	OCHEM	1	0	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCCN[C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
6.3	OCHEM	2	1	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
6.6	AttenGpKa training set	2	1	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO