pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	Datawarrior	0	-1	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	Cc1ncc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.3	Datawarrior	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.3000002	OCHEM	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.30000019073486	QSARToolbox	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2