pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.82	AttenGpKa training set	0	-1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.7	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.72	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.65	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.8	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.67	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.606666667	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.0	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
11.1	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.1	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
11.2	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.835	AttenGpKa training set	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1