pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.96	Datawarrior	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
8.19999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01000022888184	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.76999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.90000009536743	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.98999977111816	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.6399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.8600001335144	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
6.92000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.17000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.1399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.44999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.05000019073486	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.48000001907349	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.04	Datawarrior	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.91999995708466	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.16000008583069	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.01999998092651	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.1800000667572	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12