pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.96	IUPAC digitized pKa	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.74	IUPAC digitized pKa	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.52	IUPAC digitized pKa	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.75	Datawarrior	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
8.27999973297119	QSARToolbox	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.65000009536743	QSARToolbox	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.46	AttenGpKa training set	0	-1	Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
-6.6399998664856	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
-4.15999984741211	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
12.7	Datawarrior	-1	-2	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	[O-]c1ccnc([S-])n1	mol7466	Oc1ccnc(S)n1