pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.8	Datawarrior	0	-1	Cn1cnc2[nH]c(=O)[nH]c(=S)c21	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
6.8000002	OCHEM	0	-1	Cn1cnc2[nH]c(=O)[nH]c(=S)c21	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
0.3	Datawarrior	2	1	Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21	Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
0.30000001	OCHEM	2	1	Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21	Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
12.1	Datawarrior	-1	-2	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	Cn1cnc2[n-]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21