pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.91	Datawarrior	1	0	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	CN(C)CCNCCN	mol13524	CN(C)CCNCCN
9.9099998	OCHEM	1	0	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	CN(C)CCNCCN	mol13524	CN(C)CCNCCN
9.12	Datawarrior	2	1	C[NH+](C)CCNCC[NH3+]	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
4.36	Datawarrior	3	2	C[NH+](C)CC[NH2+]CC[NH3+]	C[NH+](C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
4.3600001335144	QSARToolbox	3	2	C[NH+](C)CC[NH2+]CC[NH3+]	C[NH+](C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN