pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.79	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.91	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
5.161	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
5.058	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.955	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.86	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.765	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.677	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.59	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.507	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.43	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.358	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.81	Datawarrior	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.76	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.8099999	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.85	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.90999984741211	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.17000007629395	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.82000017166138	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.78999996185303	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.74	AttenGpKa training set	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1