pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.16	IUPAC digitized pKa	0	-1	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
5.1100001335144	QSARToolbox	0	-1	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
6.45	IUPAC digitized pKa	-1	-2	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
10.67	IUPAC digitized pKa	-2	-3	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
11.61	IUPAC digitized pKa	-2	-3	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O