pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.4	AttenGpKa training set	-4	-5	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
4.5	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
7.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O