pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.76	IUPAC digitized pKa	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.74	Datawarrior	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.7399998	OCHEM	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.73999977111816	QSARToolbox	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
0.0	IUPAC digitized pKa	2	1	CSc1[nH+]c[nH+]c2nc[nH]c12,CSc1[nH+]cnc2[nH+]c[nH]c12,CSc1nc[nH+]c2[nH+]c[nH]c12	CSc1nc[nH+]c2nc[nH]c12,CSc1ncnc2[nH+]c[nH]c12,CSc1[nH+]cnc2nc[nH]c12	mol4905	CSc1ncnc2nc[nH]c12