pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1	CC(C)(C)NC[C@@H](O)c1ccc(O)c([CH-]O)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
7.0	AttenGpKa training set	1	0	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
3.0	AttenGpKa training set	2	1	CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(CO)n1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1