pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.75	IUPAC digitized pKa	0	-1	Oc1cccc2cc3ccccc3nc12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
9.84	IUPAC digitized pKa	0	-1	Oc1cccc2cc3ccccc3nc12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
9.7	OCHEM	0	-1	Oc1cccc2cc3ccccc3nc12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.28	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.07	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
4.9	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
4.74	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.31	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.005	AttenGpKa training set	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12