pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.21	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.95	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.8	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.65	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.53	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.25	Datawarrior	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.15	OCHEM	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.725	OCHEM	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.32999992370606	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.15999984741211	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.21000003814697	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.79999995231628	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12