pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.6	AttenGpKa training set	-3	-4	CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS	CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS	mol30225	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS