pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.22000002861023	QSARToolbox	0	-1	CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	mol35093	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1