pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.51	IUPAC digitized pKa	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
5.51000022888184	QSARToolbox	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
5.53	AttenGpKa training set	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1