pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.97	OCHEM	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
8.1	OCHEM	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
9.3	Baltruschat ChEMBL	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
7.99	AttenGpKa training set	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12