pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.93	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.0	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.62	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.69	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.31	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.43	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.03	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.08	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.32	OCHEM	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.9	OCHEM	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.395	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.495	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN