
 CHEMBL123957

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.1285    1.6341   -1.2344 C   0  0  0  0  0
   -1.4028    1.5670   -1.1813 C   0  0  0  0  0
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    1.2354   -1.3923    3.9380 C   0  0  0  0  0
    2.5843   -1.1956    4.2223 C   0  0  0  0  0
    3.3030   -0.2153    3.5397 C   0  0  0  0  0
    2.6755    0.5649    2.5659 C   0  0  0  0  0
   -3.3859    0.2014   -1.2502 C   0  0  0  0  0
   -4.0185   -1.1558   -1.4843 C   0  0  0  0  0
   -4.7732   -1.7666   -0.4666 C   0  0  0  0  0
   -5.3200   -3.0399   -0.6410 C   0  0  0  0  0
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   -4.3809   -3.0985   -2.8821 C   0  0  0  0  0
   -3.8383   -1.8291   -2.6981 C   0  0  0  0  0
   -6.1092   -3.6965    0.3270 N   0  0  0  0  0
   -6.4351   -3.2476    1.5957 C   0  0  0  0  0
   -5.9401   -2.2769    2.1539 O   0  0  0  0  0
   -7.4567   -4.0212    2.1325 N   0  0  0  0  0
   -8.0566   -3.8215    3.3937 C   0  0  0  0  0
   -9.3652   -4.2873    3.5693 C   0  0  0  0  0
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   -9.4034   -3.4029    5.8172 C   0  0  0  0  0
   -8.0808   -2.9749    5.6682 C   0  0  0  0  0
   -7.4105   -3.1849    4.4569 C   0  0  0  0  0
   -7.4112   -2.3260    6.7578 C   0  0  0  0  0
   -6.8810   -1.8130    7.6536 N   0  0  0  0  0
    0.4590    1.3636   -2.2463 H   0  0  0  0  0
    0.4581    2.6662   -1.0666 H   0  0  0  0  0
   -1.7946    2.1970   -1.9896 H   0  0  0  0  0
   -1.7577    2.0045   -0.2397 H   0  0  0  0  0
   -1.6453   -0.4654    0.6575 H   0  0  0  0  0
   -1.6358   -1.7503   -0.5468 H   0  0  0  0  0
    0.6284   -1.4340    0.2698 H   0  0  0  0  0
    0.5120   -1.0717   -1.4354 H   0  0  0  0  0
    1.8706    0.6476   -0.4491 H   0  0  0  0  0
   -0.4240    1.3254    1.4906 H   0  0  0  0  0
    1.0432    2.2352    1.2763 H   0  0  0  0  0
   -0.4511   -0.7699    2.7705 H   0  0  0  0  0
    0.6722   -2.1572    4.4659 H   0  0  0  0  0
    3.0742   -1.8050    4.9769 H   0  0  0  0  0
    4.3539   -0.0581    3.7667 H   0  0  0  0  0
    3.2509    1.3236    2.0411 H   0  0  0  0  0
   -3.8001    0.8810   -2.0067 H   0  0  0  0  0
   -3.7015    0.5972   -0.2752 H   0  0  0  0  0
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   -8.0009   -4.5371    1.4579 H   0  0  0  0  0
   -9.8896   -4.7947    2.7632 H   0  0  0  0  0
  -11.0713   -4.3980    4.8846 H   0  0  0  0  0
   -9.9390   -3.2272    6.7482 H   0  0  0  0  0
   -6.3790   -2.8525    4.3631 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 15 20  1  0  0  0
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 17 21  1  0  0  0
 18 19  1  0  0  0
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 22 23  2  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 58  1  0  0  0
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 29 30  2  0  0  0
 29 31  1  0  0  0
 30 60  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL123957

>  <PubChem CID>
11144348

>  <Formula>
C27H28N4O

>  <Molecular Weight>
424.548000

>  <IUPAC Name>
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3-cyanophenyl)urea

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1CC2=CC=CC=C2)CC3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1CN(CCC1CC2=CC=CC=C2)CC3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C27H28N4O/c28-19-23-8-4-10-25(17-23)29-27(32)30-26-11-5-9-24(18-26)20-31-14-12-22(13-15-31)16-21-6-2-1-3-7-21/h1-11,17-18,22H,12-16,20H2,(H2,29,30,32)

>  <InChI Key>
AZDWHTAGSYJJPS-UHFFFAOYSA-N

