pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.96	Datawarrior	1	0	Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21,Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21	mol15495	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21
3.96000003814697	QSARToolbox	1	0	Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21,Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21	mol15495	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21