pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.56	IUPAC digitized pKa	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.52	Datawarrior	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.36	AttenGpKa training set	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.21	IUPAC digitized pKa	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.24	Datawarrior	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.2399998	OCHEM	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.23999977111816	QSARToolbox	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.16	AttenGpKa training set	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1