1-[2-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol (CHEBI:96349)

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CHEBI:96349 - 1-[2-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol

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ChEBI ID	CHEBI:96349
ChEBI Name	1-[2-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol
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Formula	C22H32N2O5S
Net Charge	0
Average Mass	436.574
Monoisotopic Mass	436.20319
SMILES	CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChI	InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17+,20-/m1/s1
InChIKey	LZCYHHOYYPSMEH-FUHIMQAGSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[2-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol (CHEBI:96349) is a aromatic ether (CHEBI:35618)

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LSM-7728	LINCS