
 CHEMBL3287682

 63 65  0  0  0  0  0  0  0  0999 V2000
   -1.0029    0.6499    1.1466 C   0  0  0  0  0
    0.3460    0.9883    0.5551 C   0  0  0  0  0
    1.4270    1.3482    1.3969 C   0  0  0  0  0
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   -0.6165    0.6739   -1.7844 C   0  0  0  0  0
    1.9243    1.2042   -2.7622 O   0  0  0  0  0
    3.1048    1.7365   -3.3694 C   0  0  0  0  0
    2.7951    2.0591   -4.8342 C   0  0  0  0  0
    1.7667    3.1917   -4.9359 C   0  0  0  0  0
    1.3156    3.4711   -6.3662 C   0  0  0  0  0
    2.3805    4.0575   -7.1186 O   0  0  0  0  0
    2.0401    4.5609   -8.3494 C   0  0  0  0  0
    0.8046    4.3986   -8.9793 C   0  0  0  0  0
    0.5589    4.9666  -10.2386 C   0  0  0  0  0
    1.5564    5.7129  -10.8729 C   0  0  0  0  0
    2.8088    5.8494  -10.2554 C   0  0  0  0  0
    3.0453    5.2783   -9.0006 C   0  0  0  0  0
    1.3928    6.3540  -12.1928 C   0  0  0  0  0
    2.2581    6.4382  -13.0444 O   0  0  0  0  0
    0.2070    6.9669  -12.3319 O   0  0  0  0  0
   -0.9790    4.6249  -10.9532 Cl  0  0  0  0  0
    1.2391    1.5289    2.8720 C   0  0  0  0  0
    0.1990    2.0288    3.2978 O   0  0  0  0  0
    2.3362    1.0984    3.8320 C   0  0  0  0  0
    2.3201   -0.4038    4.1062 C   0  0  0  0  0
    3.5185   -0.8301    4.9637 C   0  0  0  0  0
    3.0185   -2.0497    5.7180 C   0  0  0  0  0
    1.6022   -1.6535    6.0944 C   0  0  0  0  0
    1.0802   -0.8783    4.8869 C   0  0  0  0  0
   -0.8942    0.0880    2.0804 H   0  0  0  0  0
   -1.5894   -0.0018    0.4923 H   0  0  0  0  0
   -1.5752    1.5645    1.3305 H   0  0  0  0  0
    3.5277    1.9059    1.4490 H   0  0  0  0  0
    3.8792    1.7248   -0.9217 H   0  0  0  0  0
   -1.5246    1.1952   -1.4629 H   0  0  0  0  0
   -0.8001   -0.4049   -1.8014 H   0  0  0  0  0
   -0.4342    1.0061   -2.8109 H   0  0  0  0  0
    3.8984    0.9826   -3.3172 H   0  0  0  0  0
    3.4369    2.6568   -2.8748 H   0  0  0  0  0
    2.3983    1.1639   -5.3275 H   0  0  0  0  0
    3.7193    2.3460   -5.3484 H   0  0  0  0  0
    2.1991    4.1025   -4.5044 H   0  0  0  0  0
    0.8794    2.9350   -4.3458 H   0  0  0  0  0
    0.4710    4.1689   -6.3107 H   0  0  0  0  0
    0.9930    2.5378   -6.8432 H   0  0  0  0  0
    0.0115    3.8191   -8.5179 H   0  0  0  0  0
    3.6047    6.4058  -10.7494 H   0  0  0  0  0
    4.0190    5.3984   -8.5290 H   0  0  0  0  0
    0.2346    7.3660  -13.2268 H   0  0  0  0  0
    2.1937    1.6591    4.7651 H   0  0  0  0  0
    3.3157    1.4090    3.4605 H   0  0  0  0  0
    2.3563   -0.9507    3.1546 H   0  0  0  0  0
    3.7943   -0.0414    5.6751 H   0  0  0  0  0
    4.3996   -1.0556    4.3551 H   0  0  0  0  0
    3.0095   -2.9285    5.0633 H   0  0  0  0  0
    3.6327   -2.2775    6.5941 H   0  0  0  0  0
    0.9769   -2.5178    6.3357 H   0  0  0  0  0
    1.6199   -0.9968    6.9729 H   0  0  0  0  0
    0.4791   -1.5378    4.2496 H   0  0  0  0  0
    0.4293   -0.0590    5.2087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 16 49  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
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 18 21  1  0  0  0
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 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287682

>  <PubChem CID>
90643862

>  <Formula>
C26H31ClO5

>  <Molecular Weight>
458.979000

>  <IUPAC Name>
2-chloro-4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC(=C(C=C2)C(=O)O)Cl)C(=O)CC3CCCC3

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC(=C(C=C2)C(=O)O)Cl)C(=O)CC3CCCC3

>  <InChI Std. ID>
InChI=1S/C26H31ClO5/c1-17-18(2)25(12-11-21(17)24(28)15-19-7-3-4-8-19)32-14-6-5-13-31-20-9-10-22(26(29)30)23(27)16-20/h9-12,16,19H,3-8,13-15H2,1-2H3,(H,29,30)

>  <InChI Key>
AZZBYVJNGSNGGS-UHFFFAOYSA-N

