pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.0	Baltruschat ChEMBL	-1	-2	Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C	Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C	mol20300	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C