pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.39	Datawarrior	2	1	COc1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1	COc1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1	mol15168	COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1
3.39000010490417	QSARToolbox	2	1	COc1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1	COc1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1	mol15168	COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1