pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.46	Datawarrior	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
12.5	QSARToolbox	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
14.5	AttenGpKa training set	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.61	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.73	Datawarrior	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.5	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.76000022888184	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.59000015258789	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.15999984741211	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
8.0	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12