pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.3	IUPAC digitized pKa	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
5.32000017166138	QSARToolbox	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
5.32	AttenGpKa training set	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
0.5	AttenGpKa training set	2	1	Nc1nc(N)c2ncc[nH+]c2[nH+]1,Nc1nc([NH3+])[nH+]c2nccnc12,Nc1nc([NH3+])nc2[nH+]ccnc12,Nc1nc([NH3+])nc2ncc[nH+]c12,Nc1[nH+]c([NH3+])nc2nccnc12	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	mol4753	Nc1nc(N)c2nccnc2n1