pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.33	IUPAC digitized pKa	0	-1	Oc1cccc2nc3ccccc3nc12	[O-]c1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
8.5	AttenGpKa training set	0	-1	Oc1cccc2nc3ccccc3nc12	[O-]c1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
1.61	IUPAC digitized pKa	1	0	Oc1cccc2nc3ccccc3[nH+]c12,Oc1cccc2[nH+]c3ccccc3nc12	Oc1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
1.44	AttenGpKa training set	1	0	Oc1cccc2nc3ccccc3[nH+]c12,Oc1cccc2[nH+]c3ccccc3nc12	Oc1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12