pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	Baltruschat ChEMBL	2	1	COc1cc2[nH+]c([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2[nH+]c(N3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC	COc1cc2nc(N3CCc4ncccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2[nH+]c(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC	mol19693	COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC