pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.0	Baltruschat ChEMBL	1	0	CN(CCc1ccccc1)c1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(CCc1ccccc1)c1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(CCc1ccccc1)c1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20119	CN(CCc1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O