pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.96	IUPAC digitized pKa	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.96999979019165	QSARToolbox	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.97	AttenGpKa training set	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1