pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.84000015258789	QSARToolbox	3	2	c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
2.36999988555908	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.55999994277954	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.71000003814697	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.49000000953674	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1