
 CHEMBL558819

 55 56  0  0  0  0  0  0  0  0999 V2000
   11.4780   -6.8345    0.8050 C   0  0  0  0  0
   11.0028   -5.5561    0.6056 O   0  0  0  0  0
   10.3137   -4.8571    1.5453 C   0  0  0  0  0
   10.0680   -5.3630    2.6327 O   0  0  0  0  0
    9.8743   -3.4701    1.2557 C   0  0  0  0  0
   10.1501   -2.8905    0.0057 C   0  0  0  0  0
    9.7583   -1.5787   -0.2665 C   0  0  0  0  0
    9.0885   -0.8219    0.7073 C   0  0  0  0  0
    8.8018   -1.3982    1.9529 C   0  0  0  0  0
    9.1900   -2.7138    2.2257 C   0  0  0  0  0
    8.7128    0.6124    0.4255 C   0  0  0  0  0
    9.3885    1.5458    1.3613 N   0  0  0  0  0
   10.8653    1.4019    1.4138 C   0  0  0  0  0
   11.5383    1.9112    0.1276 C   0  0  0  0  0
   11.1868    3.3910   -0.1286 C   0  0  0  0  0
    9.6518    3.5436   -0.1472 C   0  0  0  0  0
    9.0022    2.9587    1.1292 C   0  0  0  0  0
   11.8636    4.3396    0.8851 C   0  0  0  0  0
   13.2623    4.1565    0.8096 O   0  0  0  0  0
   13.9207    5.0531    1.6781 C   0  0  0  0  0
   15.4088    4.7922    1.7005 C   0  0  0  0  0
   16.2300    5.6070    2.4973 C   0  0  0  0  0
   17.6111    5.3942    2.5405 C   0  0  0  0  0
   18.1855    4.3648    1.7905 C   0  0  0  0  0
   17.3795    3.5462    0.9956 C   0  0  0  0  0
   15.9974    3.7547    0.9470 C   0  0  0  0  0
   19.5253    4.1603    1.8343 F   0  0  0  0  0
    1.5988    1.6915    3.5673 Cl  0  0  0  0  0
   12.0063   -7.1720   -0.1102 H   0  0  0  0  0
   10.6362   -7.5285    1.0103 H   0  0  0  0  0
   12.1942   -6.8481    1.6549 H   0  0  0  0  0
   10.6764   -3.4491   -0.7578 H   0  0  0  0  0
    9.9921   -1.1470   -1.2320 H   0  0  0  0  0
    8.2878   -0.8236    2.7136 H   0  0  0  0  0
    8.9660   -3.1368    3.1971 H   0  0  0  0  0
    7.6104    0.7077    0.5330 H   0  0  0  0  0
    8.9581    0.8613   -0.6264 H   0  0  0  0  0
   11.1592    0.3470    1.5916 H   0  0  0  0  0
   11.2524    1.9565    2.2933 H   0  0  0  0  0
   12.6389    1.7735    0.1899 H   0  0  0  0  0
   11.1881    1.2980   -0.7287 H   0  0  0  0  0
   11.5823    3.6794   -1.1279 H   0  0  0  0  0
    9.3687    4.6109   -0.2739 H   0  0  0  0  0
    9.2545    3.0039   -1.0312 H   0  0  0  0  0
    9.3072    3.5618    2.0097 H   0  0  0  0  0
    7.8962    3.0513    1.0608 H   0  0  0  0  0
   11.5036    4.1407    1.9158 H   0  0  0  0  0
   11.5956    5.3836    0.6016 H   0  0  0  0  0
   13.5495    4.9348    2.7222 H   0  0  0  0  0
   13.7647    6.0988    1.3290 H   0  0  0  0  0
   15.7968    6.4087    3.0836 H   0  0  0  0  0
   18.2356    6.0282    3.1563 H   0  0  0  0  0
   17.8253    2.7483    0.4154 H   0  0  0  0  0
   15.3956    3.1064    0.3238 H   0  0  0  0  0
    2.3631    0.7177    2.9672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558819

>  <PubChem CID>
45265138

>  <Formula>
C22H27ClFNO3

>  <Molecular Weight>
407.910000

>  <IUPAC Name>
methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)CN2CCC(CC2)COCC3=CC=C(C=C3)F.Cl

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)CN2CCC(CC2)COCC3=CC=C(C=C3)F.Cl

>  <InChI Std. ID>
InChI=1S/C22H26FNO3.ClH/c1-26-22(25)20-6-2-17(3-7-20)14-24-12-10-19(11-13-24)16-27-15-18-4-8-21(23)9-5-18;/h2-9,19H,10-16H2,1H3;1H

>  <InChI Key>
CUSWXDVRJPXMSE-UHFFFAOYSA-N

