pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.37	IUPAC digitized pKa	1	0	Cc1[nH+]ncc2ccccc12,Cc1n[nH+]cc2ccccc12	Cc1nncc2ccccc12	mol4595	Cc1nncc2ccccc12
4.39	AttenGpKa training set	1	0	Cc1[nH+]ncc2ccccc12,Cc1n[nH+]cc2ccccc12	Cc1nncc2ccccc12	mol4595	Cc1nncc2ccccc12