
 CHEMBL161746

 85 88  0  0  0  0  0  0  0  0999 V2000
   13.9362    1.9262    3.5773 C   0  0  0  0  0
   13.0996    2.3844    2.4505 N   0  0  0  0  0
   11.5020    2.7886    2.8992 S   0  0  0  0  0
   10.8134    1.5201    2.9753 O   0  0  0  0  0
   11.5944    3.6749    4.0408 O   0  0  0  0  0
   10.9870    3.7230    1.4483 C   0  0  0  0  0
    9.5174    4.0619    1.5543 C   0  0  0  0  0
    9.1287    5.1182    2.4014 C   0  0  0  0  0
    7.7884    5.4781    2.5326 C   0  0  0  0  0
    6.8135    4.7921    1.8186 C   0  0  0  0  0
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    9.3736    1.4751   -2.3384 C   0  0  0  0  0
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   11.2137   -7.9467   -3.6092 C   0  0  0  0  0
   14.9435    1.7228    3.2018 H   0  0  0  0  0
   13.5387    0.9968    3.9948 H   0  0  0  0  0
   14.0126    2.6912    4.3534 H   0  0  0  0  0
   13.0557    1.6635    1.7258 H   0  0  0  0  0
   11.2196    3.1225    0.5658 H   0  0  0  0  0
   11.5891    4.6367    1.4072 H   0  0  0  0  0
    9.8742    5.6664    2.9771 H   0  0  0  0  0
    7.5069    6.2913    3.1970 H   0  0  0  0  0
    5.7672    5.0672    1.9206 H   0  0  0  0  0
    6.4042    3.2172    0.4209 H   0  0  0  0  0
    8.9297    3.5235   -1.8546 H   0  0  0  0  0
    9.5235    1.7002   -3.3922 H   0  0  0  0  0
    9.4345   -1.0917   -0.1062 H   0  0  0  0  0
    8.8278    0.7275    1.4225 H   0  0  0  0  0
   11.0485   -0.8872   -2.8974 H   0  0  0  0  0
    9.5161   -0.7595   -3.8070 H   0  0  0  0  0
   10.3632   -3.0030   -4.0962 H   0  0  0  0  0
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   12.2665   -4.8859   -3.8926 H   0  0  0  0  0
   12.5198   -5.5605   -2.2806 H   0  0  0  0  0
   10.2913   -6.1929   -2.0009 H   0  0  0  0  0
    8.8218   -4.5889   -2.0151 H   0  0  0  0  0
    6.8036   -5.2445   -2.9171 H   0  0  0  0  0
    7.7387   -6.5186   -3.7331 H   0  0  0  0  0
    5.9662   -4.3912   -5.1150 H   0  0  0  0  0
    6.7308   -7.2822   -5.8199 H   0  0  0  0  0
    4.6912   -5.2680   -6.9895 H   0  0  0  0  0
    4.6862   -7.0070   -7.2091 H   0  0  0  0  0
    6.8032   -6.8540   -8.5757 H   0  0  0  0  0
    6.8575   -5.1171   -8.3177 H   0  0  0  0  0
    4.3818   -4.5203  -10.5797 H   0  0  0  0  0
   11.5701   -6.0439   -5.5348 H   0  0  0  0  0
    9.9115   -5.5020   -5.5730 H   0  0  0  0  0
    9.1863   -7.8505   -6.2370 H   0  0  0  0  0
   10.0999   -6.8931   -7.3884 H   0  0  0  0  0
   11.1525   -8.9439   -7.5786 H   0  0  0  0  0
   12.2330   -8.0556   -6.5304 H   0  0  0  0  0
   10.4584  -10.4067   -5.9484 H   0  0  0  0  0
   12.1239  -10.1209   -5.5053 H   0  0  0  0  0
    9.5872   -9.2799   -4.1113 H   0  0  0  0  0
   11.0032  -10.0814   -3.4830 H   0  0  0  0  0
   11.2139   -8.0584   -2.5169 H   0  0  0  0  0
   12.2582   -7.7761   -3.8979 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL161746

>  <PubChem CID>
44374723

>  <Formula>
C32H44N2O6S

>  <Molecular Weight>
584.772000

>  <IUPAC Name>
(Z)-6-[(1R,2S)-2-(azepan-1-yl)-5-[[4-[2-(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=CC=C1C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CNS(=O)(=O)CC1=CC=CC=C1C2=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)24-27-11-6-7-12-28(27)26-16-14-25(15-17-26)23-40-30-19-18-29(34-20-8-2-3-9-21-34)32(30)39-22-10-4-5-13-31(35)36/h4,6-7,10-12,14-17,29-30,32-33H,2-3,5,8-9,13,18-24H2,1H3,(H,35,36)/b10-4-/t29-,30?,32+/m0/s1

>  <InChI Key>
BPXWFRXHKNVENH-UCXNPNORSA-N

