pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.55	AttenGpKa training set	1	0	Cc1ncc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1O	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
9.14	AttenGpKa training set	-2	-3	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
11.08	AttenGpKa training set	-2	-3	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O