pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	OCHEM	1	0	COc1nc(C)c(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)cc1C,COc1[nH+]c(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C,COc1nc(C)c([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C	COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C	mol20848	COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C