pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	AttenGpKa training set	1	0	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
4.5	AttenGpKa training set	1	0	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
9.6	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-]	N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
11.2	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-]	N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O