pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.40000009536743	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.61999988555908	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.33999991416931	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
2.75999999046326	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1