pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.34	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.05	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
6.76	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.15	Datawarrior	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.04	OCHEM	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.1500001	OCHEM	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.15000009536743	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.5	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.2	AttenGpKa training set	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br