
 CHEMBL240116

 78 81  0  0  0  0  0  0  0  0999 V2000
    3.9162   -6.4456    9.9246 C   0  0  0  0  0
    4.7072   -5.7180    8.8790 C   0  0  0  0  0
    4.2325   -4.5269    8.3173 C   0  0  0  0  0
    4.9816   -3.8500    7.3504 C   0  0  0  0  0
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    7.0441   -3.6220    5.8939 C   0  0  0  0  0
    6.6579   -3.9322    4.5004 N   0  0  0  0  0
    6.7956   -5.3685    4.2054 C   0  0  0  0  0
    6.4987   -5.7008    2.7394 C   0  0  0  0  0
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    9.7082   -4.6423    0.7689 C   0  0  0  0  0
   11.0941   -5.1223    0.7658 N   0  0  0  0  0
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   11.5744   -6.1460   -0.0383 C   0  0  0  0  0
   12.7705   -6.4022   -0.1521 O   0  0  0  0  0
   10.6165   -6.8434   -0.7300 N   0  0  0  0  0
   10.9689   -7.9282   -1.6376 C   0  0  0  0  0
   11.3825   -9.1867   -0.8764 C   0  0  0  0  0
    9.7911   -8.2262   -2.5616 C   0  0  0  0  0
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    3.9586   -7.5266    9.7540 H   0  0  0  0  0
    3.2707   -4.1210    8.6217 H   0  0  0  0  0
    4.5858   -2.9381    6.9090 H   0  0  0  0  0
    7.6760   -5.9258    7.2283 H   0  0  0  0  0
    6.3479   -7.1260    8.9108 H   0  0  0  0  0
    8.1105   -3.8310    6.0574 H   0  0  0  0  0
    6.9235   -2.5438    6.0692 H   0  0  0  0  0
    6.0790   -5.9428    4.8032 H   0  0  0  0  0
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    5.4382   -5.4990    2.5365 H   0  0  0  0  0
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    6.1220   -3.1190    1.9109 H   0  0  0  0  0
    8.5396   -3.2538    3.7774 H   0  0  0  0  0
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    8.8570   -6.4324    1.6213 H   0  0  0  0  0
    9.2611   -5.2118    2.7988 H   0  0  0  0  0
    9.7276   -3.5632    0.9492 H   0  0  0  0  0
    9.2822   -4.7762   -0.2320 H   0  0  0  0  0
   11.8279   -3.2878    1.4400 H   0  0  0  0  0
   13.0727   -4.4560    1.1061 H   0  0  0  0  0
   11.3230   -2.8959    3.7521 H   0  0  0  0  0
   11.6317   -3.4575    6.1041 H   0  0  0  0  0
   13.4072   -7.2243    4.9566 H   0  0  0  0  0
   13.0399   -6.6760    2.6109 H   0  0  0  0  0
   13.3071   -3.6347    7.7354 H   0  0  0  0  0
   13.8112   -4.1252   10.0810 H   0  0  0  0  0
   13.7261   -6.4479   10.9288 H   0  0  0  0  0
   12.5105   -7.8207    7.0349 H   0  0  0  0  0
    9.7205   -6.9163   -0.2779 H   0  0  0  0  0
   11.8177   -7.5922   -2.2457 H   0  0  0  0  0
   10.5740   -9.5416   -0.2283 H   0  0  0  0  0
   12.2550   -9.0006   -0.2419 H   0  0  0  0  0
   11.6436   -9.9918   -1.5715 H   0  0  0  0  0
    8.9088   -8.5389   -1.9914 H   0  0  0  0  0
   10.0388   -9.0227   -3.2708 H   0  0  0  0  0
    9.5126   -7.3354   -3.1351 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
  2  3  2  0  0  0
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  6 44  1  0  0  0
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  8  9  1  0  0  0
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  9 14  1  0  0  0
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 38 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240116

>  <PubChem CID>
44437519

>  <Formula>
C33H40N4O

>  <Molecular Weight>
508.710000

>  <IUPAC Name>
1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]-3-propan-2-ylurea

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2CCC(CC2)CCN(CC3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C(=O)NC(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2CCC(CC2)CCN(CC3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C(=O)NC(C)C

>  <InChI Std. ID>
InChI=1S/C33H40N4O/c1-25(2)35-33(38)37(24-29-11-13-31(14-12-29)32-6-4-5-30(21-32)22-34)20-17-27-15-18-36(19-16-27)23-28-9-7-26(3)8-10-28/h4-14,21,25,27H,15-20,23-24H2,1-3H3,(H,35,38)

>  <InChI Key>
AKAAKXSPGNFTCK-UHFFFAOYSA-N

