pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.88	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.9	Datawarrior	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.9000001	OCHEM	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.90000009536743	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12