pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	OCHEM	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C
9.5	OCHEM	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C
10.0	AvLiLuMoVe	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C