MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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umifenovir

	Properties	Image
MNX_ID	MNXM162017
reference	chebi:134730
formula	C₂₂H₂₅BrN₂O₃S
global charge	0
mol weight	477.424
InChIKey	KCFYEAOKVJSACF-UHFFFAOYSA-N
InChI	InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
SMILES	CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2

MNX internals

InChI (mnx)	InChI=1/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
SMILES (mnx)	[CH3:1][CH2:5][O:28][C:22]([C:20]1=[C:18]([CH2:13][S:29][C:14]2=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]2)[N:25]([CH3:4])[C:17]2=[C:19]1[C:15]([CH2:12][N:24]([CH3:2])[CH3:3])=[C:21]([OH:26])[C:16]([Br:23])=[CH:11]2)=[O:27]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:134730 chebi:134730 KCFYEAOKVJSACF-UHFFFAOYSA-N	umifenovir arbidol arbidole
kegg.drug:D10558 keggD:D10558 KCFYEAOKVJSACF-UHFFFAOYSA-N	Umifenovir (INN)
keggD:M_D10558	secondary/obsolete/fantasy identifier