pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.38	IUPAC digitized pKa	0	-1	O=C(O)CCS	O=C([O-])CCS	mol461	O=C(O)CCS
4.27	IUPAC digitized pKa	0	-1	O=C(O)CCS	O=C([O-])CCS	mol461	O=C(O)CCS
4.3800001	OCHEM	0	-1	O=C(O)CCS	O=C([O-])CCS	mol461	O=C(O)CCS
4.38000011444092	QSARToolbox	0	-1	O=C(O)CCS	O=C([O-])CCS	mol461	O=C(O)CCS
4.325	AttenGpKa training set	0	-1	O=C(O)CCS	O=C([O-])CCS	mol461	O=C(O)CCS
10.84	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.38	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.2	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.03	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
9.85	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.05	IUPAC digitized pKa	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.29	Datawarrior	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.27	OCHEM	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.2700004577637	QSARToolbox	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.3800001144409	QSARToolbox	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.58666667	AttenGpKa training set	-1	-2	O=C([O-])CCS	O=C([O-])CC[S-]	mol461	O=C(O)CCS