pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	Datawarrior	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.6999998	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
8.8	AvLiLuMoVe	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.21000003814697	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.52999973297119	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1