pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	Baltruschat ChEMBL	1	0	COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	mol17456	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
8.38000011444092	QSARToolbox	1	0	COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	mol17456	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC