
 CHEMBL6749

 67 69  0  0  0  0  0  0  0  0999 V2000
    3.2603    4.6061   -4.5550 C   0  0  0  0  0
    3.3795    3.1055   -4.2657 C   0  0  0  0  0
    3.7522    2.3065   -5.5359 C   0  0  0  0  0
    2.7369    2.3834   -6.6878 C   0  0  0  0  0
    1.3979    1.7607   -6.3686 C   0  0  0  0  0
    0.3600    2.5334   -5.8225 C   0  0  0  0  0
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   -0.0506   -0.1873   -6.2889 C   0  0  0  0  0
    1.1799    0.3943   -6.5998 C   0  0  0  0  0
   -2.2361    0.0330   -5.4306 F   0  0  0  0  0
    4.4122    2.8551   -3.2435 N   0  0  0  0  0
    4.0686    3.4275   -1.9284 C   0  0  0  0  0
    4.9606    2.8205   -0.8298 C   0  0  0  0  0
    4.7144    3.4703    0.5405 C   0  0  0  0  0
    3.3368    3.2972    0.9164 O   0  0  0  0  0
    3.1035    3.3464    2.2662 C   0  0  0  0  0
    3.8445    4.1068    3.1706 C   0  0  0  0  0
    3.6047    3.9932    4.5439 C   0  0  0  0  0
    2.6176    3.1240    5.0256 C   0  0  0  0  0
    1.8090    2.4454    4.1059 C   0  0  0  0  0
    2.0496    2.5615    2.7328 C   0  0  0  0  0
    2.4884    2.8621    6.5050 C   0  0  0  0  0
    1.5565    3.8160    7.2498 C   0  0  0  0  0
    1.4928    3.4836    8.6441 O   0  0  0  0  0
    2.6035    3.9832    9.3911 C   0  0  0  0  0
    2.4691    3.5295   10.8362 C   0  0  0  0  0
    2.7026    2.0249   11.1371 C   0  0  0  0  0
    3.4494    2.4600   12.4139 C   0  0  0  0  0
    3.7073    3.8141   11.7271 C   0  0  0  0  0
    4.7063    1.4079   -0.7443 O   0  0  0  0  0
    2.9170    5.1579   -3.6738 H   0  0  0  0  0
    2.5329    4.8131   -5.3434 H   0  0  0  0  0
    4.2217    5.0284   -4.8679 H   0  0  0  0  0
    2.4222    2.7309   -3.8873 H   0  0  0  0  0
    3.8989    1.2503   -5.2707 H   0  0  0  0  0
    4.7190    2.6656   -5.9148 H   0  0  0  0  0
    3.1608    1.8626   -7.5574 H   0  0  0  0  0
    2.5958    3.4166   -7.0243 H   0  0  0  0  0
    0.4998    3.5954   -5.6381 H   0  0  0  0  0
   -1.6648    2.5390   -5.0657 H   0  0  0  0  0
   -0.2275   -1.2419   -6.4707 H   0  0  0  0  0
    1.9668   -0.2244   -7.0273 H   0  0  0  0  0
    4.5283    1.8449   -3.1132 H   0  0  0  0  0
    3.0185    3.2092   -1.6999 H   0  0  0  0  0
    4.2132    4.5128   -1.9467 H   0  0  0  0  0
    6.0171    2.9441   -1.0946 H   0  0  0  0  0
    4.9426    4.5410    0.4939 H   0  0  0  0  0
    5.3720    2.9780    1.2686 H   0  0  0  0  0
    4.6314    4.7749    2.8354 H   0  0  0  0  0
    4.2272    4.5557    5.2362 H   0  0  0  0  0
    1.0162    1.7846    4.4514 H   0  0  0  0  0
    1.4411    1.9966    2.0322 H   0  0  0  0  0
    3.4929    2.8881    6.9442 H   0  0  0  0  0
    2.1538    1.8294    6.6686 H   0  0  0  0  0
    0.5397    3.7158    6.8542 H   0  0  0  0  0
    1.8492    4.8645    7.1227 H   0  0  0  0  0
    2.6036    5.0777    9.3431 H   0  0  0  0  0
    3.5426    3.6156    8.9665 H   0  0  0  0  0
    1.5413    3.9032   11.2927 H   0  0  0  0  0
    3.3408    1.5073   10.4115 H   0  0  0  0  0
    1.8005    1.4298   11.3049 H   0  0  0  0  0
    2.8096    2.5304   13.3009 H   0  0  0  0  0
    4.3413    1.8789   12.6630 H   0  0  0  0  0
    3.6333    4.6922   12.3740 H   0  0  0  0  0
    4.6602    3.8522   11.1862 H   0  0  0  0  0
    3.8323    1.3151   -0.3205 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6749

>  <PubChem CID>
44264509

>  <Formula>
C26H36FNO3

>  <Molecular Weight>
429.576000

>  <IUPAC Name>
1-[4-[2-(cyclobutylmethoxy)ethyl]phenoxy]-3-[4-(4-fluorophenyl)butan-2-ylamino]propan-2-ol

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CCC1=CC=C(C=C1)F)NCC(COC2=CC=C(C=C2)CCOCC3CCC3)O

>  <Isomeric SMILES>
CC(CCC1=CC=C(C=C1)F)NCC(COC2=CC=C(C=C2)CCOCC3CCC3)O

>  <InChI Std. ID>
InChI=1S/C26H36FNO3/c1-20(5-6-21-7-11-24(27)12-8-21)28-17-25(29)19-31-26-13-9-22(10-14-26)15-16-30-18-23-3-2-4-23/h7-14,20,23,25,28-29H,2-6,15-19H2,1H3

>  <InChI Key>
CGLAXSYMFVYKRL-UHFFFAOYSA-N

