
 CHEMBL2179631

 61 65  0  0  0  0  0  0  0  0999 V2000
   -1.5283    1.3696   -4.7378 C   0  0  0  0  0
   -1.2317    2.3029   -3.7041 O   0  0  0  0  0
   -0.0428    2.9823   -3.8292 C   0  0  0  0  0
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    1.6282    4.1121   -5.1820 C   0  0  0  0  0
    0.4606    3.3567   -5.0838 C   0  0  0  0  0
    3.5318    5.3217   -4.1817 C   0  0  0  0  0
    3.9402    5.7992   -5.2240 O   0  0  0  0  0
    4.1942    5.4989   -3.0256 O   0  0  0  0  0
    0.1018    3.0527   -1.2818 C   0  0  0  0  0
   -0.4102    1.7804   -0.9661 C   0  0  0  0  0
   -0.9804    1.4931    0.2872 C   0  0  0  0  0
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   -0.4263    3.7341    1.0074 C   0  0  0  0  0
    0.0846    4.0209   -0.2617 C   0  0  0  0  0
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   -0.6907   -0.8911    2.5096 C   0  0  0  0  0
    0.4838   -1.4758    3.0054 C   0  0  0  0  0
    0.6051   -1.6817    4.3677 C   0  0  0  0  0
   -0.4268   -1.3173    5.2250 C   0  0  0  0  0
   -1.6010   -0.7515    4.7712 C   0  0  0  0  0
   -1.7317   -0.5445    3.3917 C   0  0  0  0  0
   -0.0180   -1.6412    6.5972 C   0  0  0  0  0
   -0.6701   -1.3903    7.5921 O   0  0  0  0  0
    1.2265   -2.2506    6.5070 N   0  0  0  0  0
    1.7365   -2.2621    5.1421 C   0  0  0  0  0
    2.0345   -2.5639    7.6698 C   0  0  0  0  0
    3.0741   -3.6618    7.4661 C   0  0  0  0  0
    3.9856   -3.5053    8.6747 C   0  0  0  0  0
    3.9858   -2.0108    8.9975 C   0  0  0  0  0
    2.8793   -1.3836    8.1500 C   0  0  0  0  0
   -0.6569    0.7572   -4.9954 H   0  0  0  0  0
   -1.9242    1.8820   -5.6197 H   0  0  0  0  0
   -2.3080    0.6979   -4.3655 H   0  0  0  0  0
    2.3547    4.4247   -1.8766 H   0  0  0  0  0
    1.9961    4.4078   -6.1627 H   0  0  0  0  0
   -0.0597    3.1004   -6.0013 H   0  0  0  0  0
    4.9716    6.0387   -3.2811 H   0  0  0  0  0
   -0.3908    0.9964   -1.7213 H   0  0  0  0  0
   -1.3755    2.2792    2.2645 H   0  0  0  0  0
   -0.4220    4.5005    1.7783 H   0  0  0  0  0
    0.4573    5.0256   -0.4504 H   0  0  0  0  0
   -1.8936   -0.2992   -0.4241 H   0  0  0  0  0
   -2.5699    0.2593    1.0668 H   0  0  0  0  0
    1.2834   -1.7525    2.3244 H   0  0  0  0  0
   -2.3938   -0.4867    5.4634 H   0  0  0  0  0
   -2.6673   -0.1229    3.0422 H   0  0  0  0  0
    2.6278   -1.6319    5.0777 H   0  0  0  0  0
    1.9466   -3.2920    4.8426 H   0  0  0  0  0
    1.3530   -2.8527    8.4817 H   0  0  0  0  0
    3.6565   -3.5057    6.5505 H   0  0  0  0  0
    2.6232   -4.6573    7.4098 H   0  0  0  0  0
    3.5803   -4.0666    9.5249 H   0  0  0  0  0
    4.9934   -3.8843    8.4785 H   0  0  0  0  0
    3.7990   -1.8543   10.0655 H   0  0  0  0  0
    4.9536   -1.5539    8.7645 H   0  0  0  0  0
    2.2889   -0.6567    8.7173 H   0  0  0  0  0
    3.3254   -0.8474    7.3034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 18  1  0  0  0
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 29 51  1  0  0  0
 29 52  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179631

>  <PubChem CID>
66799669

>  <Formula>
C28H27NO5

>  <Molecular Weight>
457.526000

>  <IUPAC Name>
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(=O)O)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(=O)N(C4)C5CCCC5

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C(=O)O)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(=O)N(C4)C5CCCC5

>  <InChI Std. ID>
InChI=1S/C28H27NO5/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32)

>  <InChI Key>
BUZSAAKSFZMGDU-UHFFFAOYSA-N

