pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	IUPAC digitized pKa	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
4.42000007629395	QSARToolbox	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
4.42	AttenGpKa training set	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12