pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.36	IUPAC digitized pKa	0	-1	Cc1cnnc2c(O)cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.67	IUPAC digitized pKa	0	-1	Cc1cnnc2c(O)cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.34	Datawarrior	0	-1	Cc1cnnc2c(O)cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.3400002	OCHEM	0	-1	Cc1cnnc2c(O)cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.16	IUPAC digitized pKa	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12	Cc1cnnc2c(O)cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.28	IUPAC digitized pKa	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12	Cc1cnnc2c(O)cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.18	Datawarrior	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12	Cc1cnnc2c(O)cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.1800001	OCHEM	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12	Cc1cnnc2c(O)cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.1800000667572	QSARToolbox	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12	Cc1cnnc2c(O)cccc12	mol1418	Cc1cnnc2c(O)cccc12