
 CHEMBL258309

 69 71  0  0  0  0  0  0  0  0999 V2000
    3.4795    0.1928    0.5546 C   0  0  0  0  0
    2.7792   -1.0762    0.0704 C   0  0  0  0  0
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    0.5103   -8.4093    5.6262 O   0  0  0  0  0
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    1.3407   -2.4001   -1.7807 H   0  0  0  0  0
    4.3449   -4.1634   -2.9195 H   0  0  0  0  0
    4.6831   -2.5499   -3.5529 H   0  0  0  0  0
    5.0686   -4.3141   -5.2562 H   0  0  0  0  0
    3.4174   -4.9009   -5.0688 H   0  0  0  0  0
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    3.5238   -3.4742   -7.0533 H   0  0  0  0  0
    1.4664   -3.2295   -5.7865 H   0  0  0  0  0
    2.8140   -1.0576   -4.1151 H   0  0  0  0  0
    1.1478   -1.6352   -3.9876 H   0  0  0  0  0
    0.7049   -1.0102   -6.4268 H   0  0  0  0  0
    1.6707   -1.7250   -7.6919 H   0  0  0  0  0
    3.8910   -0.7973   -8.2941 H   0  0  0  0  0
    5.3955    1.1730   -8.2377 H   0  0  0  0  0
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    2.3030   -4.4941   -1.7006 H   0  0  0  0  0
    3.1779   -3.0694    0.4993 H   0  0  0  0  0
    3.2299   -4.0783    2.3489 H   0  0  0  0  0
    2.8485   -5.9582    3.6495 H   0  0  0  0  0
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    3.2132   -8.3182    4.3598 H   0  0  0  0  0
    2.9565   -8.9044    6.0202 H   0  0  0  0  0
    3.4613   -7.2327    5.7720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
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  4  5  1  0  0  0
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  5 10  1  0  0  0
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  6  7  1  0  0  0
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  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
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  8  9  1  0  0  0
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 30 32  1  0  0  0
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 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258309

>  <PubChem CID>
44455767

>  <Formula>
C27H34FN3O4

>  <Molecular Weight>
483.584000

>  <IUPAC Name>
1-(3,5-diacetylphenyl)-3-[(2S,4S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CC(N1CCCC(C1)CC2=CC=C(C=C2)F)O)NC(=O)NC3=CC(=CC(=C3)C(=O)C)C(=O)C

>  <Isomeric SMILES>
C[C@@H](C[C@@H](N1CCC[C@H](C1)CC2=CC=C(C=C2)F)O)NC(=O)NC3=CC(=CC(=C3)C(=O)C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C27H34FN3O4/c1-17(29-27(35)30-25-14-22(18(2)32)13-23(15-25)19(3)33)11-26(34)31-10-4-5-21(16-31)12-20-6-8-24(28)9-7-20/h6-9,13-15,17,21,26,34H,4-5,10-12,16H2,1-3H3,(H2,29,30,35)/t17-,21-,26-/m0/s1

>  <InChI Key>
BIPWHXLJDZRBGR-CWVVSJDFSA-N

