pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.86	Datawarrior	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
3.8599999	OCHEM	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
3.85999989509583	QSARToolbox	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21