pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.65	Datawarrior	1	0	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15676	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
5.6500001	OCHEM	1	0	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15676	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N