pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.49	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
2.01	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.97	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.95	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.94	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.51	Datawarrior	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.5	OCHEM	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.50999999046326	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.4300000667572	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.49000000953674	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
-5.5	QSARToolbox	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1
-4.51	AttenGpKa training set	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1