
 CHEMBL3597528

 74 77  0  0  0  0  0  0  0  0999 V2000
    9.6255   -0.0560    3.4105 C   0  0  0  0  0
    8.6471   -0.1282    2.2832 C   0  0  0  0  0
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    8.0266    0.9919    1.7470 N   0  0  0  0  0
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    6.0705    9.2492   -0.0319 O   0  0  0  0  0
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    9.9335   -2.9703    0.9952 C   0  0  0  0  0
   10.3593   -4.4175    1.1994 C   0  0  0  0  0
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   11.6900   -5.0880   -0.7184 O   0  0  0  0  0
   12.7300   -4.4494    1.1491 O   0  0  0  0  0
   10.0159   -1.0444    3.6694 H   0  0  0  0  0
    9.1501    0.3526    4.3077 H   0  0  0  0  0
   10.4806    0.5721    3.1438 H   0  0  0  0  0
    8.4646    2.3211    3.2736 H   0  0  0  0  0
    7.4928    3.0197    2.0168 H   0  0  0  0  0
   10.4516    3.2949   -0.0274 H   0  0  0  0  0
    4.8252    1.1678   -1.7193 H   0  0  0  0  0
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    6.6600   -2.5118   -0.5457 H   0  0  0  0  0
    5.4738    3.0328    1.0084 H   0  0  0  0  0
    6.9816    3.3627   -1.6707 H   0  0  0  0  0
    8.2289    5.5595   -1.3945 H   0  0  0  0  0
    8.0386    7.9946   -1.0519 H   0  0  0  0  0
    4.0686    7.4627    0.5214 H   0  0  0  0  0
    4.2509    5.0501    0.1926 H   0  0  0  0  0
    4.5494    9.3337    1.4251 H   0  0  0  0  0
    5.4094   10.8166    1.0766 H   0  0  0  0  0
    7.4980    9.9310    2.0971 H   0  0  0  0  0
    6.7000    8.4197    2.4801 H   0  0  0  0  0
    5.0425    9.6369    3.9170 H   0  0  0  0  0
    5.8393   11.1626    3.5433 H   0  0  0  0  0
    7.9763   10.2949    4.5649 H   0  0  0  0  0
    7.1898    8.7725    4.9303 H   0  0  0  0  0
    5.4890    8.6082    6.7247 H   0  0  0  0  0
    4.6451    9.5635    8.8400 H   0  0  0  0  0
    5.1587   11.9145    9.4412 H   0  0  0  0  0
    6.5230   13.3142    7.9140 H   0  0  0  0  0
    7.3752   12.3749    5.7950 H   0  0  0  0  0
    7.8509   -3.3333    1.4443 H   0  0  0  0  0
    8.7982   -2.8514    2.8343 H   0  0  0  0  0
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    9.5860   -5.1109    0.8501 H   0  0  0  0  0
   10.5244   -4.6401    2.2600 H   0  0  0  0  0
   13.4616   -4.6496    0.5277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
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 34 35  1  0  0  0
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 35 36  1  0  0  0
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 35 71  1  0  0  0
 36 37  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597528

>  <PubChem CID>
122183685

>  <Formula>
C33H35NO5

>  <Molecular Weight>
525.645000

>  <IUPAC Name>
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)C=CC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C(=CC=C2)/C=C/C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H35NO5/c1-24-29(13-8-15-31(35)36)30-14-7-12-27(33(30)34(24)23-32(37)38)19-16-26-17-20-28(21-18-26)39-22-6-5-11-25-9-3-2-4-10-25/h2-4,7,9-10,12,14,16-21H,5-6,8,11,13,15,22-23H2,1H3,(H,35,36)(H,37,38)/b19-16+

>  <InChI Key>
OSDCTRXECXZIED-KNTRCKAVSA-N

