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

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indisetron

	Properties	Image
MNX_ID	MNXM527400
reference	chebi:135344
formula	C₁₇H₂₃N₅O
global charge	0
mol weight	313.405
InChIKey	MHNNVDILNTUWNS-XYYAHUGASA-N
InChI	InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11-,12-,13+
SMILES	CN1C[C@H]2C[C@@H](NC(=O)C3=NNC4=C3C=CC=C4)C[C@@H](C1)N2C

MNX internals

InChI (mnx)	InChI=1/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11-,12-,13+
SMILES (mnx)	[CH3:1][N:21]1[CH2:9][C@@H:12]2[CH2:7][C@H:11]([NH:18][C:17]([C:16]3=[N:20][NH:19][C:15]4=[CH:6][CH:4]=[CH:3][CH:5]=[C:14]43)=[O:23])[CH2:8][C@H:13]([CH2:10]1)[N:22]2[CH3:2]

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:135344 chebi:135344 MHNNVDILNTUWNS-XYYAHUGASA-N	indisetron indisetron HCl indisetron hydrochloride sinseron