N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (CHEBI:96723)

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CHEBI:96723 - N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide

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ChEBI ID	CHEBI:96723
ChEBI Name	N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
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Downloads	Molfile

Formula	C25H29FN2O5S
Net Charge	0
Average Mass	488.581
Monoisotopic Mass	488.17812
SMILES	CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChI	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18-,24+/m0/s1
InChIKey	AHLJWBISIVXZIU-LLJLJFOGSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide (CHEBI:96723) is a organofluorine compound (CHEBI:37143)

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LSM-8102	LINCS