pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.85	IUPAC digitized pKa	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.8	IUPAC digitized pKa	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.82	Datawarrior	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.8200002	OCHEM	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.84999990463257	QSARToolbox	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.80000019073486	QSARToolbox	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67000007629395	QSARToolbox	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67	AttenGpKa training set	0	-1	O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
3.60999989509583	QSARToolbox	1	0	O=C(NO)c1cc[nH+]cc1	O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1
3.22	AttenGpKa training set	1	0	O=C(NO)c1cc[nH+]cc1	O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1