pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	QSARToolbox	1	0	CC=Cc1nc([NH3+])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1[nH+]c(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol34975	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1