pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	AttenGpKa training set	1	0	Nc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([NH3+])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	mol29745	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1