
 CHEMBL3287692

 64 66  0  0  0  0  0  0  0  0999 V2000
    0.0807    4.2674   -5.4316 C   0  0  0  0  0
    1.5077    4.1255   -5.8888 C   0  0  0  0  0
    2.5490    4.8899   -5.3284 C   0  0  0  0  0
    3.8610    4.6919   -5.7650 C   0  0  0  0  0
    4.1503    3.7444   -6.7504 C   0  0  0  0  0
    3.1261    2.9764   -7.3062 C   0  0  0  0  0
    1.8090    3.1638   -6.8735 C   0  0  0  0  0
    3.4882    1.9732   -8.3394 C   0  0  0  0  0
    4.6160    1.7392   -8.7400 O   0  0  0  0  0
    2.4201    1.3122   -8.8276 O   0  0  0  0  0
    2.2018    5.7593   -4.3298 O   0  0  0  0  0
    3.0269    6.9125   -4.1438 C   0  0  0  0  0
    4.0166    6.7220   -2.9918 C   0  0  0  0  0
    3.3798    6.2634   -1.6710 C   0  0  0  0  0
    2.3288    7.2351   -1.1397 C   0  0  0  0  0
    2.9618    8.4976   -0.9420 O   0  0  0  0  0
    2.2117    9.6385   -0.9511 C   0  0  0  0  0
    2.9266   10.8455   -0.7933 C   0  0  0  0  0
    2.2332   12.0737   -0.8697 C   0  0  0  0  0
    0.8419   12.1067   -1.0468 C   0  0  0  0  0
    0.1538   10.8926   -1.1756 C   0  0  0  0  0
    0.8274    9.6714   -1.1224 C   0  0  0  0  0
    0.0132   13.3483   -1.1436 C   0  0  0  0  0
   -1.0700   13.2759   -1.7278 O   0  0  0  0  0
    0.4770   14.6286   -0.4679 C   0  0  0  0  0
   -0.5049   15.7893   -0.6463 C   0  0  0  0  0
   -0.0756   17.0311    0.1336 C   0  0  0  0  0
   -0.8839   18.1483   -0.5086 C   0  0  0  0  0
   -0.9856   17.7750   -1.9831 C   0  0  0  0  0
   -0.5735   16.3074   -2.0872 C   0  0  0  0  0
    2.9281   13.2505   -0.8019 O   0  0  0  0  0
    4.4214   10.8154   -0.5765 C   0  0  0  0  0
   -0.1301    5.2782   -5.0685 H   0  0  0  0  0
   -0.1277    3.5516   -4.6341 H   0  0  0  0  0
   -0.6086    4.0824   -6.2619 H   0  0  0  0  0
    4.6927    5.2458   -5.3471 H   0  0  0  0  0
    5.1805    3.6021   -7.0720 H   0  0  0  0  0
    1.0068    2.5613   -7.2961 H   0  0  0  0  0
    2.8092    0.7034   -9.4857 H   0  0  0  0  0
    2.3501    7.7433   -3.9119 H   0  0  0  0  0
    3.5383    7.2130   -5.0670 H   0  0  0  0  0
    4.5642    7.6586   -2.8396 H   0  0  0  0  0
    4.7617    5.9693   -3.2656 H   0  0  0  0  0
    4.1838    6.1685   -0.9315 H   0  0  0  0  0
    2.9334    5.2699   -1.7921 H   0  0  0  0  0
    1.9446    6.8790   -0.1754 H   0  0  0  0  0
    1.5058    7.2772   -1.8554 H   0  0  0  0  0
   -0.9245   10.8896   -1.3248 H   0  0  0  0  0
    0.2317    8.7727   -1.2236 H   0  0  0  0  0
    1.4361   14.9430   -0.8854 H   0  0  0  0  0
    0.5995   14.4164    0.6002 H   0  0  0  0  0
   -1.5116   15.4902   -0.3229 H   0  0  0  0  0
    0.9964   17.2239    0.0074 H   0  0  0  0  0
   -0.2807   16.9407    1.2051 H   0  0  0  0  0
   -1.8868   18.1846   -0.0679 H   0  0  0  0  0
   -0.4201   19.1276   -0.3626 H   0  0  0  0  0
   -2.0046   17.9283   -2.3525 H   0  0  0  0  0
   -0.3198   18.3963   -2.5939 H   0  0  0  0  0
   -1.2822   15.7376   -2.6967 H   0  0  0  0  0
    0.4069   16.2377   -2.5780 H   0  0  0  0  0
    3.8666   13.0974   -0.9956 H   0  0  0  0  0
    4.7865    9.8337   -0.2608 H   0  0  0  0  0
    4.7045   11.5118    0.2203 H   0  0  0  0  0
    4.9380   11.0919   -1.5010 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 11  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  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  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
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287692

>  <PubChem CID>
90643870

>  <Formula>
C26H32O6

>  <Molecular Weight>
440.536000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(=O)O)OCCCCOC2=C(C(=C(C=C2)C(=O)CC3CCCC3)O)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(=O)O)OCCCCOC2=C(C(=C(C=C2)C(=O)CC3CCCC3)O)C

>  <InChI Std. ID>
InChI=1S/C26H32O6/c1-17-15-20(26(29)30)9-11-23(17)31-13-5-6-14-32-24-12-10-21(25(28)18(24)2)22(27)16-19-7-3-4-8-19/h9-12,15,19,28H,3-8,13-14,16H2,1-2H3,(H,29,30)

>  <InChI Key>
CAJHCTPZQASQJH-UHFFFAOYSA-N

