
 CHEMBL539358

 49 49  0  0  0  0  0  0  0  0999 V2000
   -0.5150    1.5313    1.3466 C   0  0  0  0  0
   -1.7673    0.9911    2.0583 C   0  0  0  0  0
   -2.7744    0.5170    1.0766 N   0  0  0  0  0
   -2.2097   -0.5248    0.1853 C   0  0  0  0  0
   -0.9628   -0.0135   -0.5516 C   0  0  0  0  0
    0.1159    0.4606    0.4371 C   0  0  0  0  0
    0.7348   -0.7122    1.2306 C   0  0  0  0  0
    1.7587   -0.2513    2.0375 O   0  0  0  0  0
    2.5001   -1.0251    2.8760 C   0  0  0  0  0
    3.5641   -0.4325    3.5702 C   0  0  0  0  0
    4.3505   -1.1911    4.4437 C   0  0  0  0  0
    4.0780   -2.5480    4.6340 C   0  0  0  0  0
    3.0199   -3.1503    3.9491 C   0  0  0  0  0
    2.2322   -2.3981    3.0719 C   0  0  0  0  0
    4.8404   -3.2808    5.4826 F   0  0  0  0  0
   -3.9670   -0.0380    1.7564 C   0  0  0  0  0
   -4.6681    0.9788    2.6244 C   0  0  0  0  0
   -4.8086    0.7516    4.0047 C   0  0  0  0  0
   -5.4636    1.6881    4.8090 C   0  0  0  0  0
   -5.9836    2.8547    4.2432 C   0  0  0  0  0
   -5.8483    3.0877    2.8712 C   0  0  0  0  0
   -5.1925    2.1536    2.0615 C   0  0  0  0  0
    0.9793    1.5689   -3.1006 O   0  0  0  0  0
   -3.4259    1.9826   -2.8972 Cl  0  0  0  0  0
   -0.8221    2.3970    0.7180 H   0  0  0  0  0
    0.2246    1.9010    2.0888 H   0  0  0  0  0
   -2.1861    1.8272    2.6588 H   0  0  0  0  0
   -1.4951    0.1793    2.7663 H   0  0  0  0  0
   -1.9610   -1.4427    0.7616 H   0  0  0  0  0
   -2.9625   -0.8118   -0.5815 H   0  0  0  0  0
   -0.5569   -0.8029   -1.2210 H   0  0  0  0  0
   -1.2649    0.8463   -1.1876 H   0  0  0  0  0
    0.9437    0.9233   -0.1445 H   0  0  0  0  0
    1.1493   -1.4537    0.5127 H   0  0  0  0  0
   -0.0262   -1.2197    1.8546 H   0  0  0  0  0
    3.7825    0.6183    3.4298 H   0  0  0  0  0
    5.1710   -0.7246    4.9734 H   0  0  0  0  0
    2.8081   -4.2015    4.0974 H   0  0  0  0  0
    1.4200   -2.8899    2.5552 H   0  0  0  0  0
   -3.6751   -0.9256    2.3638 H   0  0  0  0  0
   -4.7031   -0.3843    0.9971 H   0  0  0  0  0
   -4.4113   -0.1491    4.4564 H   0  0  0  0  0
   -5.5687    1.5077    5.8712 H   0  0  0  0  0
   -6.4917    3.5780    4.8680 H   0  0  0  0  0
   -6.2529    3.9919    2.4355 H   0  0  0  0  0
   -5.0937    2.3415    0.9995 H   0  0  0  0  0
    1.7497    1.7274   -2.4991 H   0  0  0  0  0
    1.1108    0.6456   -3.4334 H   0  0  0  0  0
   -3.5324    0.6173   -2.7671 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
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 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539358

>  <PubChem CID>
45266038

>  <Formula>
C19H25ClFNO2

>  <Molecular Weight>
353.862000

>  <IUPAC Name>
1-benzyl-4-[(4-fluorophenoxy)methyl]piperidine;hydrate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1COC2=CC=C(C=C2)F)CC3=CC=CC=C3.O.Cl

>  <Isomeric SMILES>
C1CN(CCC1COC2=CC=C(C=C2)F)CC3=CC=CC=C3.O.Cl

>  <InChI Std. ID>
InChI=1S/C19H22FNO.ClH.H2O/c20-18-6-8-19(9-7-18)22-15-17-10-12-21(13-11-17)14-16-4-2-1-3-5-16;;/h1-9,17H,10-15H2;1H;1H2

>  <InChI Key>
AAKIXCCSTOUNAM-UHFFFAOYSA-N

