pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.37	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
9.07	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1