
 CHEMBL161360

 85 88  0  0  0  0  0  0  0  0999 V2000
    6.9207    1.6990    6.5499 C   0  0  0  0  0
    6.1065    1.7512    5.3184 N   0  0  0  0  0
    6.2897    3.2001    4.4359 S   0  0  0  0  0
    5.3481    4.1157    5.0450 O   0  0  0  0  0
    7.7059    3.4834    4.3639 O   0  0  0  0  0
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    6.8865    5.1603    0.1929 C   0  0  0  0  0
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   14.5487   12.9288   -9.8770 O   0  0  0  0  0
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    9.0580   17.3669   -3.5213 C   0  0  0  0  0
    6.7276    0.7475    7.0542 H   0  0  0  0  0
    6.6353    2.5049    7.2321 H   0  0  0  0  0
    7.9878    1.7516    6.3215 H   0  0  0  0  0
    5.1161    1.6390    5.5473 H   0  0  0  0  0
    4.6616    2.3114    2.9443 H   0  0  0  0  0
    6.3209    1.8610    2.4705 H   0  0  0  0  0
    7.6885    3.3807    1.0862 H   0  0  0  0  0
    7.7757    5.3091   -0.4173 H   0  0  0  0  0
    3.8814    6.5574    0.9434 H   0  0  0  0  0
    3.7928    4.6394    2.4607 H   0  0  0  0  0
    6.3668    6.1411   -2.5444 H   0  0  0  0  0
    6.5495    8.1070   -3.9969 H   0  0  0  0  0
    5.6458   10.6659   -0.6511 H   0  0  0  0  0
    5.4782    8.7005    0.8099 H   0  0  0  0  0
    5.2493   11.2683   -3.3283 H   0  0  0  0  0
    6.4713   10.4642   -4.3411 H   0  0  0  0  0
    7.1704   12.7005   -4.5534 H   0  0  0  0  0
    6.3033   13.7917   -1.8048 H   0  0  0  0  0
    5.3045   13.6660   -3.2553 H   0  0  0  0  0
    6.5939   15.3073   -4.4306 H   0  0  0  0  0
    6.4567   16.0152   -2.8156 H   0  0  0  0  0
    8.5833   15.2939   -2.1354 H   0  0  0  0  0
    9.0676   13.1805   -2.2405 H   0  0  0  0  0
   11.1732   12.6632   -2.9202 H   0  0  0  0  0
   11.2048   14.2687   -3.6851 H   0  0  0  0  0
   11.6668   11.5578   -5.1038 H   0  0  0  0  0
   12.7160   14.4024   -5.5997 H   0  0  0  0  0
   13.4623   11.6278   -6.7469 H   0  0  0  0  0
   14.4302   13.0868   -6.8184 H   0  0  0  0  0
   12.7514   14.1364   -8.3880 H   0  0  0  0  0
   11.7461   12.6991   -8.2877 H   0  0  0  0  0
   13.7924   10.9012  -10.3353 H   0  0  0  0  0
    8.0470   16.1580   -5.7433 H   0  0  0  0  0
    9.1240   14.7840   -5.7223 H   0  0  0  0  0
   11.1055   16.3726   -5.9389 H   0  0  0  0  0
   10.0199   16.1842   -7.3041 H   0  0  0  0  0
   10.2925   18.4813   -7.2630 H   0  0  0  0  0
    8.7493   18.2639   -6.4720 H   0  0  0  0  0
   11.3872   19.1745   -5.3664 H   0  0  0  0  0
    9.7843   19.8261   -5.1260 H   0  0  0  0  0
   11.2025   17.6071   -3.6597 H   0  0  0  0  0
   10.3630   19.0057   -3.0427 H   0  0  0  0  0
    8.9423   17.3710   -2.4295 H   0  0  0  0  0
    8.1490   17.8293   -3.9254 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL161360

>  <PubChem CID>
44374480

>  <Formula>
C32H44N2O6S

>  <Molecular Weight>
584.772000

>  <IUPAC Name>
(Z)-6-[(1R,2S)-2-(azepan-1-yl)-5-[[4-[4-(methylsulfamoylmethyl)phenyl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNS(=O)(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CNS(=O)(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)COC3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C32H44N2O6S/c1-33-41(37,38)24-26-12-16-28(17-13-26)27-14-10-25(11-15-27)23-40-30-19-18-29(34-20-6-2-3-7-21-34)32(30)39-22-8-4-5-9-31(35)36/h4,8,10-17,29-30,32-33H,2-3,5-7,9,18-24H2,1H3,(H,35,36)/b8-4-/t29-,30?,32+/m0/s1

>  <InChI Key>
IMUPQXOQMCAJLF-KONHRLNYSA-N

