
 CHEMBL193707

 64 65  0  0  0  0  0  0  0  0999 V2000
    4.8689    2.7217    1.6931 C   0  0  0  0  0
    4.4602    1.5776    0.7986 C   0  0  0  0  0
    3.3101    1.7063   -0.0101 C   0  0  0  0  0
    2.9434    0.6615   -0.8599 C   0  0  0  0  0
    3.7087   -0.5032   -0.9197 C   0  0  0  0  0
    4.8418   -0.6663   -0.1108 C   0  0  0  0  0
    5.1814    0.3613    0.7792 C   0  0  0  0  0
    6.1900    0.1555    1.6821 O   0  0  0  0  0
    5.5566   -1.9734   -0.2439 C   0  0  0  0  0
    4.9028   -2.9507   -0.6187 O   0  0  0  0  0
    7.0650   -2.0655   -0.0642 C   0  0  0  0  0
    7.5133   -3.4626    0.4058 C   0  0  0  0  0
    9.0406   -3.5375    0.4477 C   0  0  0  0  0
    6.9418   -3.8075    1.7839 C   0  0  0  0  0
    2.6119    2.8825    0.1126 O   0  0  0  0  0
    1.4123    3.0115   -0.6506 C   0  0  0  0  0
    0.8079    4.3911   -0.3960 C   0  0  0  0  0
   -0.4749    4.5708   -1.2094 C   0  0  0  0  0
   -1.1251    5.9402   -1.0244 C   0  0  0  0  0
   -0.2029    6.9503   -1.4321 O   0  0  0  0  0
   -0.6346    8.2420   -1.3153 C   0  0  0  0  0
    0.3746    9.1955   -1.1693 C   0  0  0  0  0
    0.0625   10.5533   -1.0688 C   0  0  0  0  0
   -1.2691   10.9781   -1.1360 C   0  0  0  0  0
   -2.2781   10.0194   -1.2879 C   0  0  0  0  0
   -1.9637    8.6599   -1.3796 C   0  0  0  0  0
   -1.6184   12.4416   -1.0320 C   0  0  0  0  0
   -1.9539   12.8442    0.4056 C   0  0  0  0  0
   -2.2775   14.3278    0.5317 C   0  0  0  0  0
   -3.4692   14.6509   -0.1709 O   0  0  0  0  0
    4.6098    3.6906    1.2537 H   0  0  0  0  0
    5.9541    2.7459    1.8360 H   0  0  0  0  0
    4.3794    2.6292    2.6669 H   0  0  0  0  0
    2.0660    0.7141   -1.4979 H   0  0  0  0  0
    3.4021   -1.2992   -1.5977 H   0  0  0  0  0
    6.0642    0.7401    2.4479 H   0  0  0  0  0
    7.4569   -1.3204    0.6248 H   0  0  0  0  0
    7.5071   -1.8508   -1.0454 H   0  0  0  0  0
    7.1582   -4.2154   -0.3097 H   0  0  0  0  0
    9.4550   -2.8106    1.1550 H   0  0  0  0  0
    9.4687   -3.3330   -0.5391 H   0  0  0  0  0
    9.3725   -4.5346    0.7560 H   0  0  0  0  0
    7.2480   -3.0741    2.5364 H   0  0  0  0  0
    7.2876   -4.7940    2.1095 H   0  0  0  0  0
    5.8475   -3.8372    1.7673 H   0  0  0  0  0
    0.6941    2.2401   -0.3457 H   0  0  0  0  0
    1.6367    2.9149   -1.7197 H   0  0  0  0  0
    1.5463    5.1593   -0.6561 H   0  0  0  0  0
    0.6044    4.5149    0.6741 H   0  0  0  0  0
   -1.1981    3.7939   -0.9346 H   0  0  0  0  0
   -0.2367    4.4360   -2.2721 H   0  0  0  0  0
   -1.4042    6.0869    0.0257 H   0  0  0  0  0
   -2.0234    5.9624   -1.6511 H   0  0  0  0  0
    1.4130    8.8765   -1.1271 H   0  0  0  0  0
    0.8671   11.2741   -0.9441 H   0  0  0  0  0
   -3.3205   10.3268   -1.3446 H   0  0  0  0  0
   -2.7781    7.9587   -1.5240 H   0  0  0  0  0
   -2.4632   12.6514   -1.6992 H   0  0  0  0  0
   -0.7819   13.0452   -1.4063 H   0  0  0  0  0
   -1.1089   12.6074    1.0640 H   0  0  0  0  0
   -2.8125   12.2571    0.7552 H   0  0  0  0  0
   -1.4610   14.9540    0.1571 H   0  0  0  0  0
   -2.4383   14.5804    1.5844 H   0  0  0  0  0
   -3.2551   14.6998   -1.1178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
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 18 50  1  0  0  0
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 19 20  1  0  0  0
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 19 53  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL193707

>  <PubChem CID>
11633024

>  <Formula>
C25H34O5

>  <Molecular Weight>
414.542000

>  <IUPAC Name>
1-[2-hydroxy-4-[4-[4-(3-hydroxypropyl)phenoxy]butoxy]-3-methylphenyl]-3-methylbutan-1-one

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=CC=C(C=C2)CCCO

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCOC2=CC=C(C=C2)CCCO

>  <InChI Std. ID>
InChI=1S/C25H34O5/c1-18(2)17-23(27)22-12-13-24(19(3)25(22)28)30-16-5-4-15-29-21-10-8-20(9-11-21)7-6-14-26/h8-13,18,26,28H,4-7,14-17H2,1-3H3

>  <InChI Key>
AOEHAIPSFRLTOT-UHFFFAOYSA-N

