pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.11	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.16	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.2	Datawarrior	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.1999998	OCHEM	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.135	OCHEM	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.15000009536743	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.25	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.55999994277954	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1