pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.58	IUPAC digitized pKa	1	0	CC(C)(C)c1ccnc(N)[nH+]1,CC(C)(C)c1ccnc([NH3+])n1,CC(C)(C)c1cc[nH+]c(N)n1	CC(C)(C)c1ccnc(N)n1	mol1609	CC(C)(C)c1ccnc(N)n1
4.57999992370606	QSARToolbox	1	0	CC(C)(C)c1ccnc(N)[nH+]1,CC(C)(C)c1ccnc([NH3+])n1,CC(C)(C)c1cc[nH+]c(N)n1	CC(C)(C)c1ccnc(N)n1	mol1609	CC(C)(C)c1ccnc(N)n1