pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	Baltruschat ChEMBL	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]Cc2ccccc2O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O	mol20568	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O