pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.88	AttenGpKa training set	1	0	[NH3+]CC[C@H](c1ccccc1)c1ccccn1	NCC[C@H](c1ccccc1)c1ccccn1	mol29587	NCCC(c1ccccc1)c1ccccn1
4.22	AttenGpKa training set	2	1	[NH3+]CC[C@H](c1ccccc1)c1cccc[nH+]1	[NH3+]CC[C@H](c1ccccc1)c1ccccn1	mol29587	NCCC(c1ccccc1)c1ccccn1