pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.01	Baltruschat ChEMBL	2	1	COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC	COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC,COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC	mol17605	COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC