pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.86	OCHEM	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
10.25	Baltruschat ChEMBL	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
9.73	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1