pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.56	Datawarrior	0	-1	[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
1.23	Datawarrior	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
0.15	Datawarrior	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
0.150000005960464	QSARToolbox	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
7.87	Datawarrior	-1	-2	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
7.8699999	OCHEM	-1	-2	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O