pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.8	IUPAC digitized pKa	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.86	Datawarrior	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.56	AttenGpKa training set	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.3	IUPAC digitized pKa	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.32	IUPAC digitized pKa	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.31	Datawarrior	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.3099999	OCHEM	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.38999998569489	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.29999995231628	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.295	AttenGpKa training set	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1