
 CHEMBL370082

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.1885    9.8316   -6.0448 C   0  0  0  0  0
   -0.1644    8.6718   -5.1490 C   0  0  0  0  0
   -1.2461    8.6428   -4.5607 O   0  0  0  0  0
    0.8418    7.6051   -4.8753 C   0  0  0  0  0
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    2.8155    6.3349   -5.4329 C   0  0  0  0  0
    1.8873    7.3210   -5.7574 C   0  0  0  0  0
    1.6549    5.1438   -2.1463 N   0  0  0  0  0
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   -6.9029    2.0769    4.6652 C   0  0  0  0  0
   -9.3204   -0.6290    4.6415 F   0  0  0  0  0
    0.8463    9.5552   -6.8675 H   0  0  0  0  0
    0.6582   10.6154   -5.4443 H   0  0  0  0  0
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   -0.1511    7.0684   -3.0584 H   0  0  0  0  0
    3.4570    4.8892   -3.9948 H   0  0  0  0  0
    3.6228    6.0978   -6.1222 H   0  0  0  0  0
    1.9920    7.8271   -6.7111 H   0  0  0  0  0
    2.3251    4.3848   -2.1070 H   0  0  0  0  0
    0.3543    7.0180   -1.0782 H   0  0  0  0  0
   -0.3688    5.7535    1.1690 H   0  0  0  0  0
   -0.6713    8.1994    0.6525 H   0  0  0  0  0
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   -1.9742    8.1115   -1.4269 H   0  0  0  0  0
   -4.2371    6.9284    0.2573 H   0  0  0  0  0
   -4.2902    7.3178   -1.4576 H   0  0  0  0  0
   -3.9468    4.8935   -1.1162 H   0  0  0  0  0
   -2.6123    5.6259   -1.9770 H   0  0  0  0  0
   -1.6344    4.1475   -0.4057 H   0  0  0  0  0
   -3.1281    5.4877    1.8845 H   0  0  0  0  0
   -1.9645    4.1831    2.0171 H   0  0  0  0  0
   -3.0851    2.5903   -0.4364 H   0  0  0  0  0
   -4.4822    1.8823    0.3019 H   0  0  0  0  0
   -2.4942    0.5225    0.7747 H   0  0  0  0  0
   -1.6688    1.8892    1.5143 H   0  0  0  0  0
   -4.2037    0.4997    2.4811 H   0  0  0  0  0
   -2.6311    0.4881    3.2798 H   0  0  0  0  0
   -2.7468    2.8908    3.6997 H   0  0  0  0  0
   -5.4810    2.8943    2.3286 H   0  0  0  0  0
   -4.7141    4.2691    3.0840 H   0  0  0  0  0
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   -4.8265   -0.6188    4.8876 H   0  0  0  0  0
   -7.0082   -1.7963    4.8151 H   0  0  0  0  0
   -9.0586    1.9528    4.5545 H   0  0  0  0  0
   -6.8964    3.1638    4.6267 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
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  6 10  1  0  0  0
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  7 39  1  0  0  0
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  9 41  1  0  0  0
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 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 30 31  2  0  0  0
 30 68  1  0  0  0
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 32 33  2  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL370082

>  <PubChem CID>
11385766

>  <Formula>
C28H36FN3O2

>  <Molecular Weight>
465.613000

>  <IUPAC Name>
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3R)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NC2CCCCC2CN3CCCC(C3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCC[C@H]2CN3CCC[C@@H](C3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24+,27-/m1/s1

>  <InChI Key>
ASRDPULQBHFPGU-RWCIVJTCSA-N

