pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.7	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.73999977111816	QSARToolbox	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
2.7	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
2.7	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
1.00999999046326	QSARToolbox	1	0	CN(CC(=O)O)C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
10.0100002288818	QSARToolbox	-2	-3	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])[O-]	CN(CC(=O)[O-])C(=N)NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O