pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.82	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.224	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.128	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.036	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.947	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.86	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.78	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.702	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.629	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.563	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.498	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.8199999332428	QSARToolbox	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1