pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1000003814697	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1
9.35000038146973	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1