pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.87	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.8299999	OCHEM	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.77	Datawarrior	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.76999998	OCHEM	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.769999980926514	QSARToolbox	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12