pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.2	Baltruschat ChEMBL	2	1	Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1[nH+]c(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c([NH2+]CCc2ccccc2)c1=O	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O	mol20323	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O