pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.09	OCHEM	1	0	Nc1[nH+]c(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)[nH+]c2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1[OH2+],Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]([OH2+])[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](C[OH2+])[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1[nH+]cn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol33739	Nc1nc(SC2CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O