pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.454	IUPAC digitized pKa	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.50999999046326	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.55999994277954	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.56	AttenGpKa training set	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12