pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.23	IUPAC digitized pKa	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.26	Datawarrior	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.2600002	OCHEM	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
3.9300000667572	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.26000022888184	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.36	AttenGpKa training set	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
0.990000009536743	QSARToolbox	2	1	Nc1cc[nH+]c(N)[nH+]1,[NH3+]c1ccnc([NH3+])n1,Nc1cc[nH+]c([NH3+])n1,Nc1ccnc([NH3+])[nH+]1	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	mol4124	Nc1ccnc(N)n1