pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.6	IUPAC digitized pKa	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
11.55	IUPAC digitized pKa	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
12.09	Datawarrior	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
12.6999998092651	QSARToolbox	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
5.6	IUPAC digitized pKa	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
5.4	IUPAC digitized pKa	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
4.82	Datawarrior	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
4.8200002	OCHEM	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1