pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.05	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.07	Datawarrior	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.0700002	OCHEM	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.07000017166138	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12