pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.12	IUPAC digitized pKa	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.26	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
5.81	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.07	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.16	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
6.6	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.2	Baltruschat ChEMBL	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.13000011444092	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.19999980926514	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.11999988555908	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
6.94	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
3.23	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
0.0	Baltruschat ChEMBL	2	1	COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC