pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)CSc1[nH+]c(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)c2[nH+]1,CC(C)(C)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	CC(C)(C)CSc1nc([NH3+])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	mol35017	CC(C)(C)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