pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.08	Datawarrior	1	0	CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.0799999	OCHEM	1	0	CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.07999992370606	QSARToolbox	1	0	CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.37	Datawarrior	2	1	CCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1