pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.13	IUPAC digitized pKa	0	-1	Sc1cnnc2ccccc12	[S-]c1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12
7.09	AttenGpKa training set	0	-1	Sc1cnnc2ccccc12	[S-]c1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12
-1.83	AttenGpKa training set	1	0	Sc1c[nH+]nc2ccccc12,Sc1cn[nH+]c2ccccc12,[S-]c1c[nH+][nH+]c2ccccc12	Sc1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12