pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.0	AttenGpKa training set	0	-1	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	[O-]c1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
0.32	Datawarrior	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
0.31999999	OCHEM	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.32	AttenGpKa training set	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12