pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.08	Baltruschat ChEMBL	1	0	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC[NH+]3CCOCC3)c(Cl)c1Cl)C2	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCCN3CCOCC3)c(Cl)c1Cl)C2	mol18739	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCCN3CCOCC3)c(Cl)c1Cl)C2