pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.14	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.7	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.33	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.61	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.6	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.6999998	OCHEM	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
6.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.78000020980835	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.51000022888184	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.27000045776367	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.03999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.13000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.84999990463257	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.72999954223633	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.68000030517578	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.86999988555908	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.55000019073486	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.8600001335144	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.77999973297119	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.85000038146973	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.65000009536743	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.63000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.47000026702881	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
6.28999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
4.98999977111816	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
5.1100001335144	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
5.1399998664856	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
4.40000009536743	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
5.05999994277954	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
5.17999982833862	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1