pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.95	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)[NH2+]1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)N1	mol29365	O=C(O)C1CSC(C2CCCCC2)N1