pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.97	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.99	Datawarrior	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.9899998	OCHEM	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.98999977111816	QSARToolbox	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C