pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.42	IUPAC digitized pKa	0	-1	Nc1cnc(S)nc1N	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
10.39	Datawarrior	0	-1	Nc1cnc(S)nc1N	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
2.93	IUPAC digitized pKa	1	0	Nc1cnc(S)[nH+]c1N,Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N	mol4146	Nc1cnc(S)nc1N
2.96	Datawarrior	1	0	Nc1cnc(S)[nH+]c1N,Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N	mol4146	Nc1cnc(S)nc1N
2.9300000667572	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N	mol4146	Nc1cnc(S)nc1N
1.41999995708466	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N	mol4146	Nc1cnc(S)nc1N