pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.08	IUPAC digitized pKa	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.74	IUPAC digitized pKa	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.73999977111816	QSARToolbox	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.14	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.81	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.46	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.54	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.18	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.24	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.8	OCHEM	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.16	OCHEM	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.46000003814697	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.8100004196167	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.53999996185303	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.6	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.68	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN