pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.85	IUPAC digitized pKa	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
9.77	IUPAC digitized pKa	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
9.85000038146973	QSARToolbox	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1