
 CHEMBL3287694

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.6775   -0.3946    0.2839 C   0  0  0  0  0
    2.1855   -0.3956    0.2360 C   0  0  0  0  0
    2.8693    0.8312    0.3568 C   0  0  0  0  0
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    4.3404   -1.5497    0.0049 C   0  0  0  0  0
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    2.2845   -2.7673   -0.1541 O   0  0  0  0  0
    5.2386   -2.7431   -0.1791 C   0  0  0  0  0
    6.4561   -2.5629   -0.1125 O   0  0  0  0  0
    4.6454   -4.1219   -0.4337 C   0  0  0  0  0
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    6.4736   -5.0381   -2.0145 C   0  0  0  0  0
    7.5541   -6.0973   -1.8693 C   0  0  0  0  0
    7.9007   -6.0741   -0.3853 C   0  0  0  0  0
    6.6403   -5.5985    0.3420 C   0  0  0  0  0
    2.1035    1.9485    0.5663 O   0  0  0  0  0
    2.5875    3.1599   -0.0188 C   0  0  0  0  0
    1.4928    4.2210    0.0966 C   0  0  0  0  0
    0.2101    3.7970   -0.6233 C   0  0  0  0  0
   -0.9164    4.8196   -0.4888 C   0  0  0  0  0
   -0.4800    6.0671   -1.0340 O   0  0  0  0  0
   -1.3270    6.6665   -1.9226 C   0  0  0  0  0
   -2.7228    6.6212   -1.8845 C   0  0  0  0  0
   -3.4882    7.2284   -2.8768 C   0  0  0  0  0
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   -1.4573    8.0247   -3.9247 C   0  0  0  0  0
   -0.6993    7.4038   -2.9287 C   0  0  0  0  0
   -3.6157    8.5522   -5.0156 C   0  0  0  0  0
   -3.1417    9.2055   -5.9250 O   0  0  0  0  0
   -4.9351    8.3079   -4.9398 O   0  0  0  0  0
   -3.3669    5.9984   -0.8859 F   0  0  0  0  0
    0.3011    0.3445    0.9989 H   0  0  0  0  0
    0.2738   -1.3538    0.6189 H   0  0  0  0  0
    0.2758   -0.1662   -0.7084 H   0  0  0  0  0
    4.8126    1.7898    0.4745 H   0  0  0  0  0
    6.0740   -0.2563    0.1606 H   0  0  0  0  0
    1.3814   -2.6075   -0.4717 H   0  0  0  0  0
    3.9646   -4.0424   -1.2885 H   0  0  0  0  0
    4.0806   -4.4122    0.4599 H   0  0  0  0  0
    5.0233   -6.1512   -0.9268 H   0  0  0  0  0
    6.9294   -4.0440   -2.0494 H   0  0  0  0  0
    5.8889   -5.1739   -2.9294 H   0  0  0  0  0
    7.1565   -7.0810   -2.1458 H   0  0  0  0  0
    8.4235   -5.8941   -2.5012 H   0  0  0  0  0
    8.2294   -7.0571   -0.0337 H   0  0  0  0  0
    8.7192   -5.3682   -0.2021 H   0  0  0  0  0
    6.2417   -6.3873    0.9896 H   0  0  0  0  0
    6.8816   -4.7518    0.9913 H   0  0  0  0  0
    2.8423    3.0007   -1.0741 H   0  0  0  0  0
    3.4693    3.5166    0.5235 H   0  0  0  0  0
    1.8678    5.1644   -0.3156 H   0  0  0  0  0
    1.2640    4.3873    1.1561 H   0  0  0  0  0
   -0.1467    2.8375   -0.2327 H   0  0  0  0  0
    0.4370    3.6551   -1.6873 H   0  0  0  0  0
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   -1.7866    4.4012   -1.0065 H   0  0  0  0  0
   -4.5699    7.1499   -2.8269 H   0  0  0  0  0
   -0.9531    8.5787   -4.7147 H   0  0  0  0  0
    0.3857    7.4781   -2.9488 H   0  0  0  0  0
   -5.3047    8.7562   -5.7295 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 17  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
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 22  1  0  0  0
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 21 57  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 32  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287694

>  <PubChem CID>
90643872

>  <Formula>
C25H29FO6

>  <Molecular Weight>
444.499000

>  <IUPAC Name>
4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorobenzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC2CCCC2)OCCCCOC3=C(C=C(C=C3)C(=O)O)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC2CCCC2)OCCCCOC3=C(C=C(C=C3)C(=O)O)F

>  <InChI Std. ID>
InChI=1S/C25H29FO6/c1-16-22(11-9-19(24(16)28)21(27)14-17-6-2-3-7-17)31-12-4-5-13-32-23-10-8-18(25(29)30)15-20(23)26/h8-11,15,17,28H,2-7,12-14H2,1H3,(H,29,30)

>  <InChI Key>
AHUPDZVGRGKGHK-UHFFFAOYSA-N

