pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.06	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.02	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.08	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
7.7	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.0	Baltruschat ChEMBL	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
5.27	Baltruschat ChEMBL	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
7.98	AttenGpKa training set	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
0.76	Baltruschat ChEMBL	2	1	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=[OH+])cc1,COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=[OH+])[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1