pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.03	Datawarrior	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
9.75	AttenGpKa training set	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
6.74	Datawarrior	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
9.32999992370606	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
5.65999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
6.73999977111816	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN