pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.86	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.65	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.82999992370606	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.85999965667725	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.64	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.43	Datawarrior	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.4299999	OCHEM	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.42999994754791	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.48000001907349	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.48	AttenGpKa training set	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1