pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.66	IUPAC digitized pKa	0	-1	Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
10.63	Datawarrior	0	-1	Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
10.6300001144409	QSARToolbox	0	-1	Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
10.58	AttenGpKa training set	0	-1	Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.29	IUPAC digitized pKa	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
3.32	Datawarrior	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
3.3199999332428	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
3.28999996185303	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
1.6599999666214	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1