pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.25	OCHEM	0	-1	O=P([O-])(O)CCC[NH2+]c1ccccc1	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.09999990463257	QSARToolbox	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.1	AttenGpKa training set	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.15	OCHEM	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.17000007629395	QSARToolbox	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.17	AttenGpKa training set	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1