pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.63000011444092	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
3.36999988555908	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
2.65000009536743	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1