pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.39	IUPAC digitized pKa	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.35	Datawarrior	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.3500003814697	QSARToolbox	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.01	IUPAC digitized pKa	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.1	Datawarrior	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.05000019073486	QSARToolbox	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12