pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.01	IUPAC digitized pKa	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.92	Datawarrior	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.9200001	OCHEM	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.05000019073486	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.09999990463257	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.05	AttenGpKa training set	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1