pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.02	Datawarrior	1	0	S=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	S=c1[nH]c(=S)c2[nH]cnc2[nH]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
5.01999998092651	QSARToolbox	1	0	S=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	S=c1[nH]c(=S)c2[nH]cnc2[nH]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
9.97	Datawarrior	-2	-3	S=c1[n-]c2nc[n-]c2c(=S)[nH]1,S=c1[n-]c(=S)c2[n-]cnc2[nH]1,S=c1[n-]c(=S)c2[nH]cnc2[n-]1	S=c1[n-]c(=S)c2[n-]cnc2[n-]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1