pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.48	IUPAC digitized pKa	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
4.52	Datawarrior	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
4.51999998092651	QSARToolbox	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1