pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.2200002670288	QSARToolbox	2	1	C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
9.80000019073486	QSARToolbox	4	3	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
7.6100001335144	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.94999980926514	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.01000022888184	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
4.80000019073486	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
8.39999961853027	QSARToolbox	6	5	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3