pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.32	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.24	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.35	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.29	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.2	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.25	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
2.75	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCNC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
2.83	AttenGpKa training set	2	1	CC[NH+](CC)CCNC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1