
 CHEMBL51052

 70 72  0  0  0  0  0  0  0  0999 V2000
    6.9077    3.9549   -0.9878 C   0  0  0  0  0
    5.7948    4.9714   -1.0124 C   0  0  0  0  0
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    6.5162    2.9608   -1.2154 H   0  0  0  0  0
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    7.6424    4.2089   -1.7591 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51052

>  <PubChem CID>
44295304

>  <Formula>
C27H37N3O3

>  <Molecular Weight>
451.611000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCN2CCC(CC2C(C)(C)O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCN2CC[C@@H](C[C@@H]2C(C)(C)O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H37N3O3/c1-20(31)23-11-7-12-24(19-23)29-26(32)28-14-8-15-30-16-13-22(18-25(30)27(2,3)33)17-21-9-5-4-6-10-21/h4-7,9-12,19,22,25,33H,8,13-18H2,1-3H3,(H2,28,29,32)/t22-,25-/m1/s1

>  <InChI Key>
AXUHRCROLFVLAP-RCZVLFRGSA-N

