pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.99	IUPAC digitized pKa	0	-1	Sc1nncc2ccccc12	[S-]c1nncc2ccccc12	mol4593	Sc1nncc2ccccc12
9.98	AttenGpKa training set	0	-1	Sc1nncc2ccccc12	[S-]c1nncc2ccccc12	mol4593	Sc1nncc2ccccc12
-3.43	AttenGpKa training set	2	1	Sc1[nH+][nH+]cc2ccccc12	Sc1[nH+]ncc2ccccc12,Sc1n[nH+]cc2ccccc12	mol4593	Sc1nncc2ccccc12