pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.03	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.91	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
10.2	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.6	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.9099998	OCHEM	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.55000019073486	QSARToolbox	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
10.9799995422363	QSARToolbox	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
12.3999996185303	QSARToolbox	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.90999984741211	QSARToolbox	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
8.69999980926514	QSARToolbox	0	-1	ON=Cc1ccncc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.73	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.58	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.9	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.5799999	OCHEM	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.73000001907349	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.57999992370606	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
1.29999995231628	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1
1.20000004768372	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1	mol3815	ON=Cc1ccncc1