pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.9	OCHEM	1	0	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc([NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc([NH3+])c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	mol17470	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
6.5	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc([NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc([NH3+])c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	mol17470	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC