pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.748	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.76	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.81	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.7	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.83	Datawarrior	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.75	Organic Oxygen Acids and Nitrogen Bases	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
1.74	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.8299999	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.754	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.90000009536743	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.75999999046326	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.74799990653992	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.80999994277954	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.773333333	AttenGpKa training set	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1