pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	Baltruschat ChEMBL	1	0	COc1cc(N2C[C@H]3C[NH2+]C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc([NH+]2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2c[nH+]c3ccccn23)n1	COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	mol20481	COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1