pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.91	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.93	Datawarrior	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.9299998	OCHEM	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.92999982833862	QSARToolbox	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C