pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	IUPAC digitized pKa	1	0	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1N	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.1	IUPAC digitized pKa	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.2	IUPAC digitized pKa	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.7	Datawarrior	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.09999990463257	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.70000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.20000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N