pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	Datawarrior	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.9000001	OCHEM	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.96000003814697	QSARToolbox	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.85	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.8	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
-4.1	Datawarrior	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
-4.0999999	OCHEM	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
12.2	Datawarrior	-1	-2	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[n-]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1