pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.55	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.57	Datawarrior	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.5700002	OCHEM	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.57000017166138	QSARToolbox	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1