pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.61	Datawarrior	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
4.6100001	OCHEM	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
4.6100001335144	QSARToolbox	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21