pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.88	IUPAC digitized pKa	1	0	CC(C)(C)c1nc([NH3+])ncc1Br,CC(C)(C)c1nc(N)[nH+]cc1Br,CC(C)(C)c1[nH+]c(N)ncc1Br	CC(C)(C)c1nc(N)ncc1Br	mol1606	CC(C)(C)c1nc(N)ncc1Br
2.88000011444092	QSARToolbox	1	0	CC(C)(C)c1nc([NH3+])ncc1Br,CC(C)(C)c1nc(N)[nH+]cc1Br,CC(C)(C)c1[nH+]c(N)ncc1Br	CC(C)(C)c1nc(N)ncc1Br	mol1606	CC(C)(C)c1nc(N)ncc1Br