
 CHEMBL253209

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.9162    9.0996   -6.7272 C   0  0  0  0  0
    1.8343    9.9347   -6.0016 N   0  0  0  0  0
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    0.6155    9.6057   -7.6493 H   0  0  0  0  0
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    1.4424    4.2805   -3.0563 H   0  0  0  0  0
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   -1.6968    1.4296   -3.0034 H   0  0  0  0  0
   -2.6594    3.2923   -1.8554 H   0  0  0  0  0
   -4.9929    3.3068   -3.8386 H   0  0  0  0  0
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  -10.2633   -1.9874    0.6715 H   0  0  0  0  0
   -9.1146   -0.4795   -0.9250 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  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 13  1  0  0  0
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 27 62  1  0  0  0
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 28 33  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 64  1  0  0  0
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 32 33  2  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253209

>  <PubChem CID>
11213457

>  <Formula>
C25H32FN7O

>  <Molecular Weight>
465.577000

>  <IUPAC Name>
1-[(1R,2S)-2-[[3-(4-fluorophenyl)propylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)NC3CCCCC3CNCCCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)N[C@@H]3CCCC[C@H]3CNCCCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H32FN7O/c1-33-24(30-31-32-33)19-8-4-9-22(16-19)28-25(34)29-23-10-3-2-7-20(23)17-27-15-5-6-18-11-13-21(26)14-12-18/h4,8-9,11-14,16,20,23,27H,2-3,5-7,10,15,17H2,1H3,(H2,28,29,34)/t20-,23+/m0/s1

>  <InChI Key>
BIHUZMHUADUJOS-NZQKXSOJSA-N

