pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.54	IUPAC digitized pKa	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
4.56	Datawarrior	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
4.5599999	OCHEM	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1