pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.19	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.21	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.31	Datawarrior	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.3099999	OCHEM	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
0.9	OCHEM	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.23000001907349	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.19000005722046	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.21000003814697	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.23	AttenGpKa training set	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
-4.3	IUPAC digitized pKa	2	1	c1ccc2[nH+]c3ccccc3[nH+]c2c1	c1ccc2[nH+]c3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
-4.30000019073486	QSARToolbox	2	1	c1ccc2[nH+]c3ccccc3[nH+]c2c1	c1ccc2[nH+]c3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1