pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.88	Datawarrior	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.8800001	OCHEM	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.88000011444092	QSARToolbox	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.9	AttenGpKa training set	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
10.27	Datawarrior	-1	-2	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	O=c1[n-]c(=S)[n-]c2nc[nH]c12,O=c1[n-]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[n-]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12