
 CHEMBL2349596

 67 70  0  0  0  0  0  0  0  0999 V2000
    4.9671   -0.1341   -0.6646 C   0  0  0  0  0
    5.5388    1.2011   -1.1763 C   0  0  0  0  0
    4.6214    1.8582   -2.0589 O   0  0  0  0  0
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    3.3605    5.0020    5.1586 C   0  0  0  0  0
    3.5583    6.1893    5.8719 C   0  0  0  0  0
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    3.3988    4.9758    7.9519 C   0  0  0  0  0
    3.2051    3.7896    7.2347 C   0  0  0  0  0
    3.4109    4.9454    9.3828 C   0  0  0  0  0
    3.4158    4.9037   10.5455 N   0  0  0  0  0
    4.8463   -0.8069   -1.5238 H   0  0  0  0  0
    5.6877   -0.6219    0.0024 H   0  0  0  0  0
    6.4579    1.0137   -1.7411 H   0  0  0  0  0
    5.7935    1.8772   -0.3524 H   0  0  0  0  0
    3.5021    2.7977   -0.5882 H   0  0  0  0  0
    2.6932    2.5395   -2.1367 H   0  0  0  0  0
    1.7799    0.9352   -0.4541 H   0  0  0  0  0
    2.5616    0.1237   -1.7860 H   0  0  0  0  0
    4.1742    1.5881    1.2965 H   0  0  0  0  0
    4.4929   -0.0229    1.9078 H   0  0  0  0  0
    1.9683   -0.4127    2.0927 H   0  0  0  0  0
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    3.4170   -0.0060    5.2386 H   0  0  0  0  0
    2.8552   -1.1062    4.0075 H   0  0  0  0  0
    0.4675   -0.4324    4.4529 H   0  0  0  0  0
    0.9780    0.7219    5.6360 H   0  0  0  0  0
    0.0961   -1.2898    6.6908 H   0  0  0  0  0
    1.9479   -3.5449    7.8182 H   0  0  0  0  0
    2.2463   -5.8526    7.0664 H   0  0  0  0  0
    1.7017   -6.4999    4.7343 H   0  0  0  0  0
    0.8196   -4.7984    3.1615 H   0  0  0  0  0
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    4.1390    0.4426   10.5183 H   0  0  0  0  0
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    0.3766    0.2217    8.4725 H   0  0  0  0  0
    2.8742    1.7746    5.8353 H   0  0  0  0  0
    3.3547    5.0552    4.0739 H   0  0  0  0  0
    3.6981    7.1231    5.3315 H   0  0  0  0  0
    3.7316    7.1097    7.8081 H   0  0  0  0  0
    3.0685    2.8578    7.7809 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  6  7  1  0  0  0
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 34 35  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349596

>  <PubChem CID>
16737642

>  <Formula>
C29H32N4O2

>  <Molecular Weight>
468.601000

>  <IUPAC Name>
3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C29H32N4O2/c30-23-24-8-7-13-27(22-24)31-29(34)33(17-16-32-18-20-35-21-19-32)15-14-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-13,22,28H,14-21H2,(H,31,34)

>  <InChI Key>
AAEWZXWSKLYDSE-UHFFFAOYSA-N

