pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	IUPAC digitized pKa	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.9	Datawarrior	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.3000002	OCHEM	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
3.70000004768372	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.90000009536743	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
5.16	AttenGpKa training set	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.9	IUPAC digitized pKa	2	1	Cc1cc([NH3+])ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C