
 CHEMBL69449

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.8994   -4.9762    4.3476 C   0  0  0  0  0
    4.1440   -5.1429    3.5271 C   0  0  0  0  0
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    9.2193   -6.5449    2.6318 O   0  0  0  0  0
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   20.4272   -8.2214    5.5415 C   0  0  0  0  0
   21.4305   -8.3180    4.8435 O   0  0  0  0  0
   20.4608   -8.6670    6.9838 C   0  0  0  0  0
   17.2830   -3.5356   -1.1872 O   0  0  0  0  0
    2.1491   -4.3787    3.8196 H   0  0  0  0  0
    3.1297   -4.4610    5.2859 H   0  0  0  0  0
    2.4632   -5.9542    4.5722 H   0  0  0  0  0
    3.2975   -4.3469    1.7051 H   0  0  0  0  0
    5.3376   -4.6346    0.3868 H   0  0  0  0  0
    7.3211   -6.3016    3.8453 H   0  0  0  0  0
    5.2879   -6.0091    5.1442 H   0  0  0  0  0
    7.5348   -5.2810    0.2336 H   0  0  0  0  0
    9.4408   -6.3497   -0.5218 H   0  0  0  0  0
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    9.5834   -3.9168   -0.0612 H   0  0  0  0  0
   11.2474   -4.8439   -1.7071 H   0  0  0  0  0
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   11.1747   -2.4026   -1.1871 H   0  0  0  0  0
   12.8117   -3.2074   -2.8464 H   0  0  0  0  0
   13.7259   -0.8225   -1.1650 H   0  0  0  0  0
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   14.2673   -1.1787   -2.8186 H   0  0  0  0  0
   15.0845   -3.4198   -2.3158 H   0  0  0  0  0
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   15.9743   -6.1229    2.3958 H   0  0  0  0  0
   16.7902   -6.8689    4.5453 H   0  0  0  0  0
   20.6802   -7.6213    2.8246 H   0  0  0  0  0
   19.8456   -6.8889    0.6608 H   0  0  0  0  0
   18.4609   -7.7359    5.8582 H   0  0  0  0  0
   19.6299   -8.2526    7.5606 H   0  0  0  0  0
   21.3941   -8.3264    7.4414 H   0  0  0  0  0
   20.4123   -9.7587    7.0193 H   0  0  0  0  0
   18.0637   -4.1197   -1.1326 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 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
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 28 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL69449

>  <PubChem CID>
14485409

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

>  <IUPAC Name>
(6S)-6-[[(2R)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-(4-methylphenyl)heptanamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCC[C@H](C)NC[C@H](COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)/t19-,23+/m0/s1

>  <InChI Key>
MHHCJOYFYLUHFU-WMZHIEFXSA-N

