pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.67	IUPAC digitized pKa	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.69	Datawarrior	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.6900001	OCHEM	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.69000005722046	QSARToolbox	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1