pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.25	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
10.54	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.8	Datawarrior	2	1	c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1	c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.08	Datawarrior	4	3	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.07999992370606	QSARToolbox	4	3	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1