pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	AttenGpKa training set	0	-1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc([O-])cc2)N1c1ccccc1	mol25017	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1