pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.85	Datawarrior	1	0	NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8499999	OCHEM	1	0	NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.84999990463257	QSARToolbox	1	0	NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.5	Datawarrior	2	1	NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1