
 CHEMBL539567

 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.2834    1.6650    0.6135 C   0  0  0  0  0
   -1.6489    1.0804    1.0037 C   0  0  0  0  0
   -1.8943   -0.2157    0.3272 N   0  0  0  0  0
   -0.8272   -1.1965    0.6427 C   0  0  0  0  0
    0.5535   -0.6496    0.2364 C   0  0  0  0  0
    0.8599    0.6862    0.9403 C   0  0  0  0  0
    1.0909    0.4918    2.4570 C   0  0  0  0  0
    1.4301    1.7218    3.0687 O   0  0  0  0  0
    1.6606    1.5000    4.4471 C   0  0  0  0  0
    2.0286    2.7927    5.1226 C   0  0  0  0  0
    1.2399    3.3001    6.1713 C   0  0  0  0  0
    1.5980    4.4919    6.8081 C   0  0  0  0  0
    2.7437    5.1848    6.4063 C   0  0  0  0  0
    3.5315    4.6877    5.3639 C   0  0  0  0  0
    3.1774    3.4952    4.7231 C   0  0  0  0  0
    3.0904    6.3386    7.0286 F   0  0  0  0  0
   -3.2299   -0.7166    0.7267 C   0  0  0  0  0
   -3.6110   -2.0038    0.0344 C   0  0  0  0  0
   -3.9071   -3.1508    0.7918 C   0  0  0  0  0
   -4.2756   -4.3395    0.1568 C   0  0  0  0  0
   -4.3508   -4.3949   -1.2383 C   0  0  0  0  0
   -4.0560   -3.2583   -1.9990 C   0  0  0  0  0
   -3.6884   -2.0654   -1.3668 C   0  0  0  0  0
   -4.8176   -5.8876   -2.0326 Cl  0  0  0  0  0
   -1.0837    0.5194   -3.2730 Cl  0  0  0  0  0
   -0.2913    1.8509   -0.4836 H   0  0  0  0  0
   -0.1200    2.6417    1.1179 H   0  0  0  0  0
   -2.4285    1.8146    0.7015 H   0  0  0  0  0
   -1.7102    0.9654    2.1075 H   0  0  0  0  0
   -0.8455   -1.4626    1.7208 H   0  0  0  0  0
   -0.9882   -2.1338    0.0694 H   0  0  0  0  0
    1.3473   -1.3956    0.4565 H   0  0  0  0  0
    0.5469   -0.4812   -0.8633 H   0  0  0  0  0
    1.8073    1.0969    0.5258 H   0  0  0  0  0
    1.9329   -0.2305    2.5697 H   0  0  0  0  0
    0.1846    0.0672    2.9360 H   0  0  0  0  0
    2.5105    0.7957    4.5964 H   0  0  0  0  0
    0.7463    1.0818    4.9284 H   0  0  0  0  0
    0.3525    2.7718    6.4969 H   0  0  0  0  0
    0.9885    4.8759    7.6161 H   0  0  0  0  0
    4.4197    5.2235    5.0547 H   0  0  0  0  0
    3.7978    3.1162    3.9205 H   0  0  0  0  0
   -4.0014    0.0383    0.4564 H   0  0  0  0  0
   -3.2677   -0.8490    1.8322 H   0  0  0  0  0
   -3.8564   -3.1223    1.8735 H   0  0  0  0  0
   -4.5048   -5.2164    0.7495 H   0  0  0  0  0
   -4.1144   -3.2983   -3.0793 H   0  0  0  0  0
   -3.4671   -1.1917   -1.9644 H   0  0  0  0  0
   -2.1607    0.8568   -2.4874 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539567

>  <PubChem CID>
45265309

>  <Formula>
C20H24Cl2FNO

>  <Molecular Weight>
384.316000

>  <IUPAC Name>
1-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1COCC2=CC=C(C=C2)F)CC3=CC=C(C=C3)Cl.Cl

>  <Isomeric SMILES>
C1CN(CCC1COCC2=CC=C(C=C2)F)CC3=CC=C(C=C3)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H23ClFNO.ClH/c21-19-5-1-16(2-6-19)13-23-11-9-18(10-12-23)15-24-14-17-3-7-20(22)8-4-17;/h1-8,18H,9-15H2;1H

>  <InChI Key>
BKVJVPRYNPTGFF-UHFFFAOYSA-N

