pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.61	IUPAC digitized pKa	2	1	CCOC(=O)c1ccccc1-c1c2ccc([NH+](CC)CC)cc2[o+]c2cc(N)c(C)cc12,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc([NH3+])c(C)cc12	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12	mol8788	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12
5.52	IUPAC digitized pKa	2	1	CCOC(=O)c1ccccc1-c1c2ccc([NH+](CC)CC)cc2[o+]c2cc(N)c(C)cc12,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc([NH3+])c(C)cc12	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12	mol8788	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12