pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.53	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.21	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.55	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
3.9	Baltruschat ChEMBL	2	1	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1[NH+]1CCOCC1	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1