pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)[nH+]1,C[C@H](CO)[NH2+]c1cc(C(=O)[O-])nc(SCc2ccccc2)n1,C[C@H](CO)Nc1cc(C(=O)[O-])[nH+]c(SCc2ccccc2)n1,C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)n1	mol18181	C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1