pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.31	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.33	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.34	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.44	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.24	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.16	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.08	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.43	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.4	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.3	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.796	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.691	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.577	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.464	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.357	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.258	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.162	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.068	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.978	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.889	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.35	Datawarrior	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.36	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.3499999	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.335	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.58	Baltruschat ChEMBL	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.28999996185303	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.19000005722046	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.34000015258789	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.42999982833862	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.23000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32000017166138	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.38000011444092	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.17000007629395	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.73000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.48000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
8.73999977111816	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.65000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.40000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30000019073486	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30999994277954	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32999992370606	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
3.79999995231628	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.29	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1