pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.44	IUPAC digitized pKa	0	-1	CNc1nc(SC)nc2[nH]ncc12	CNc1nc(SC)nc2[n-]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
11.4	Datawarrior	0	-1	CNc1nc(SC)nc2[nH]ncc12	CNc1nc(SC)nc2[n-]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.57	IUPAC digitized pKa	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.61	Datawarrior	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.6099999	OCHEM	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.60999989509583	QSARToolbox	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12