pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	OCHEM	0	-1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
9.35	Hunt	0	-1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
7.6	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,CCN(CC)CCNC(=O)c1ccc([NH2+]S(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
7.52	Hunt	1	0	CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,CCN(CC)CCNC(=O)c1ccc([NH2+]S(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1