pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.92	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.66	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.68	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.9	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
9.07	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.5	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.68000030517578	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.89000034332275	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.745	AttenGpKa training set	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC