pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.07	Datawarrior	0	-1	O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.0700002	OCHEM	0	-1	O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.33	Datawarrior	1	0	O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.32999992370605	QSARToolbox	1	0	O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.1	Datawarrior	2	1	O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1	O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1