pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Datawarrior	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.32	Datawarrior	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.0999999	OCHEM	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.3199997	OCHEM	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.5	QSARToolbox	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.09999990463257	QSARToolbox	0	-1	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O