pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.09	Datawarrior	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
4.0900002	OCHEM	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
4.09000015258789	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3