pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.65	Baltruschat ChEMBL	0	-1	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	CCN(CC)CCn1ccc(=O)c([O-])c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
9.6	Baltruschat ChEMBL	0	-1	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	CCN(CC)CCn1ccc(=O)c([O-])c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
7.53	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
7.5	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
2.63	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCn1ccc(=[OH+])c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
2.66	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCn1ccc(=[OH+])c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C