pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	OCHEM	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.08	OCHEM	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.17000007629395	QSARToolbox	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.125	AttenGpKa training set	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2