pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	Datawarrior	0	-1	Nc1nc(S)c2[nH]cnc2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
8.1999998	OCHEM	0	-1	Nc1nc(S)c2[nH]cnc2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
8.19999980926514	QSARToolbox	0	-1	Nc1nc(S)c2[nH]cnc2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
11.6	Datawarrior	-1	-2	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	Nc1nc([S-])c2[n-]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1