pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	Datawarrior	1	0	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol15316	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
5.5799999	OCHEM	1	0	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol15316	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N