pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.84	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.74	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.33	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.39	Datawarrior	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.54	AttenGpKa training set	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.07	IUPAC digitized pKa	2	1	CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.91	IUPAC digitized pKa	2	1	CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.55	IUPAC digitized pKa	2	1	CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.8	OCHEM	2	1	CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
7.19	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.55	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.19	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.32	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.05	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.47	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.45	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.27	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.5	OCHEM	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.37	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.44	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN