pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.3	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	mol17318	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
6.0	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	mol17318	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12