pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.5	Datawarrior	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
14.6	AttenGpKa training set	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.55	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.5500002	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.55000019073486	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
7.7	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12