pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.30000019073486	QSARToolbox	2	1	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1[NH3+]	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N	mol34045	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N