pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.45	OCHEM	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
9.52	AvLiLuMoVe	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
9.5	Jensen	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1