pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.72	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
8.01	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.94	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.928	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.89	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.63	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.95	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.7199998	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.86	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.9	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
8.5	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.25	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.96999979019165	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.913333333	AttenGpKa training set	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C