pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	mol17463	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
9.74	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	mol17463	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2