pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.7	IUPAC digitized pKa	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.64	Datawarrior	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.72	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.63999999	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.4	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.6	Baltruschat ChEMBL	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.560000002384186	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.72000002861023	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.58	AttenGpKa training set	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
-5.52	AttenGpKa training set	2	1	c1ccc2[nH+]cc[nH+]c2c1	c1ccc2[nH+]ccnc2c1	mol4663	c1ccc2nccnc2c1