pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	IUPAC digitized pKa	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
5.0	Datawarrior	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
4.4000001	OCHEM	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
3.79999995231628	QSARToolbox	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
5.0	IUPAC digitized pKa	2	1	Cc1ccc([NH3+])cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C