pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.45	IUPAC digitized pKa	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.49	Datawarrior	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.4899998	OCHEM	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.48999977111816	QSARToolbox	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1