pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	Baltruschat ChEMBL	0	-1	O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12315	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2.585	AttenGpKa training set	0	-1	O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12315	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1