
 CHEMBL49921

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.7386    2.6766   -2.1621 C   0  0  0  0  0
    1.6201    1.5588   -1.6254 C   0  0  0  0  0
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    3.4496   -0.8301   -1.6691 N   0  0  0  0  0
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    0.0025    2.2696   -2.8633 H   0  0  0  0  0
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    0.1981    3.1762   -1.3529 H   0  0  0  0  0
    2.0763    1.0691   -2.4903 H   0  0  0  0  0
    0.9938    0.8237   -1.1084 H   0  0  0  0  0
    2.2352    2.7376    0.0674 H   0  0  0  0  0
    3.3795    2.7441   -1.2464 H   0  0  0  0  0
    2.8764    0.4768    0.7503 H   0  0  0  0  0
    4.9225    0.6718   -1.5085 H   0  0  0  0  0
    5.9336   -0.1965    0.6387 H   0  0  0  0  0
    6.1029   -1.2143   -0.7622 H   0  0  0  0  0
    4.2144   -1.6053    1.5952 H   0  0  0  0  0
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    3.1511   -3.4577    0.4815 H   0  0  0  0  0
    2.0575   -2.4162   -1.4459 H   0  0  0  0  0
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    2.9449   -3.1285   -3.2527 H   0  0  0  0  0
    4.3001   -1.7329   -5.6097 H   0  0  0  0  0
    3.2984   -3.1883   -5.6918 H   0  0  0  0  0
    4.9987   -4.2260   -4.1473 H   0  0  0  0  0
    7.0886   -4.6877   -4.4042 H   0  0  0  0  0
    7.4681   -4.3361   -8.1207 H   0  0  0  0  0
    9.4030   -5.2196   -9.3150 H   0  0  0  0  0
   11.1764   -6.4328   -8.1289 H   0  0  0  0  0
    9.0489   -5.8843   -4.4135 H   0  0  0  0  0
   13.0628   -6.7391   -6.5442 H   0  0  0  0  0
   12.1420   -8.2451   -6.9004 H   0  0  0  0  0
   13.0837   -8.1021   -5.4111 H   0  0  0  0  0
    6.6054   -2.3575    1.8074 H   0  0  0  0  0
    6.4483   -3.3325    0.3671 H   0  0  0  0  0
    5.1505   -5.4514    0.3870 H   0  0  0  0  0
    4.2821   -7.3120    1.7523 H   0  0  0  0  0
    4.0546   -7.0549    4.2087 H   0  0  0  0  0
    4.6995   -4.9207    5.2957 H   0  0  0  0  0
    5.5378   -3.0345    3.9392 H   0  0  0  0  0
    4.9707    2.3356    0.3487 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  7  8  1  0  0  0
  7 27  1  0  0  0
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 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL49921

>  <PubChem CID>
44295591

>  <Formula>
C28H39N3O3

>  <Molecular Weight>
465.638000

>  <IUPAC Name>
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-2-[(1S)-1-hydroxybutyl]piperidin-1-yl]propyl]urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(C1CC(CCN1CCCNC(=O)NC2=CC=CC(=C2)C(=O)C)CC3=CC=CC=C3)O

>  <Isomeric SMILES>
CCC[C@@H]([C@H]1C[C@H](CCN1CCCNC(=O)NC2=CC=CC(=C2)C(=O)C)CC3=CC=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C28H39N3O3/c1-3-9-27(33)26-19-23(18-22-10-5-4-6-11-22)14-17-31(26)16-8-15-29-28(34)30-25-13-7-12-24(20-25)21(2)32/h4-7,10-13,20,23,26-27,33H,3,8-9,14-19H2,1-2H3,(H2,29,30,34)/t23-,26-,27+/m1/s1

>  <InChI Key>
ARPXRILPIHWQDL-MVNQZMKCSA-N

