pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.55	Datawarrior	0	-1	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1,S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
9.5500002	OCHEM	0	-1	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1,S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
-3.31	Datawarrior	2	1	""	[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
-3.3099999	OCHEM	2	1	""	[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1