pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.0	Baltruschat ChEMBL	-1	-2	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1	Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])NC1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)[N-]C1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)[N-]C1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])[N-]C1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C([NH-])NC1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1	mol20315	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1