pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.7	Baltruschat ChEMBL	2	1	Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1c[nH+]c([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1	Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1	mol20317	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1