pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.2	Datawarrior	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
6.1999998	OCHEM	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
6.5	AttenGpKa training set	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
0.9	Datawarrior	2	1	O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1	O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
0.89999998	OCHEM	2	1	O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1	O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
11.4	Datawarrior	-1	-2	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[n-]c2c(=S)[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[n-]1,O=c1[n-]c(=S)c2[n-]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1