pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.18	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
5.8	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
5.7	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
3.1	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NC(=O)N[NH+]2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1