pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.35	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12	mol21313	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC3OC(CO)C(O)C(O)C3NC(C)=O)cccc12