pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1	AttenGpKa training set	1	0	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1	CNCC[C@H](c1ccccc1)c1ccccn1	mol29616	CNCCC(c1ccccc1)c1ccccn1
4.02	AttenGpKa training set	2	1	C[NH2+]CC[C@H](c1ccccc1)c1cccc[nH+]1	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1	mol29616	CNCCC(c1ccccc1)c1ccccn1