pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	IUPAC digitized pKa	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
3.59999990463257	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
2.99000000953674	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
7.33	IUPAC digitized pKa	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
7.32999992370606	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
6.69999980926514	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1