pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.30000019073486	QSARToolbox	1	0	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
8.89999961853027	QSARToolbox	2	1	c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(CN2CCNCCNCC[NH2+]CC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.70000004768372	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.89000010490417	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
1.89999997615814	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.63000011444092	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1