
 CHEMBL555443

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.8235    1.5515    0.4689 C   0  0  0  0  0
   -0.6883    1.3176    0.6405 C   0  0  0  0  0
   -1.1366    0.1752   -0.1913 N   0  0  0  0  0
   -0.4057   -1.0614    0.1646 C   0  0  0  0  0
    1.1030   -0.8702   -0.0372 C   0  0  0  0  0
    1.6365    0.2900    0.8266 C   0  0  0  0  0
    1.6144    0.0119    2.3590 C   0  0  0  0  0
    2.4408   -1.2208    2.8047 C   0  0  0  0  0
    3.8932   -1.1616    2.3662 C   0  0  0  0  0
    4.4103   -2.1520    1.5108 C   0  0  0  0  0
    5.7467   -2.1056    1.1032 C   0  0  0  0  0
    6.5786   -1.0733    1.5438 C   0  0  0  0  0
    6.0753   -0.0848    2.3936 C   0  0  0  0  0
    4.7393   -0.1258    2.8051 C   0  0  0  0  0
    7.8745   -1.0310    1.1470 F   0  0  0  0  0
    2.3610   -1.3919    4.1985 O   0  0  0  0  0
   -2.5916   -0.0478   -0.0563 C   0  0  0  0  0
   -3.3865    1.0574   -0.7057 C   0  0  0  0  0
   -4.2875    1.8271    0.0496 C   0  0  0  0  0
   -5.0330    2.8392   -0.5637 C   0  0  0  0  0
   -4.8854    3.0885   -1.9310 C   0  0  0  0  0
   -3.9905    2.3273   -2.6879 C   0  0  0  0  0
   -3.2427    1.3146   -2.0792 C   0  0  0  0  0
   -0.1289   -0.5990   -3.8243 Cl  0  0  0  0  0
    1.0084    1.8038   -0.5990 H   0  0  0  0  0
    1.1572    2.4175    1.0812 H   0  0  0  0  0
   -1.2094    2.2473    0.3244 H   0  0  0  0  0
   -0.9384    1.1466    1.7100 H   0  0  0  0  0
   -0.6246   -1.3649    1.2120 H   0  0  0  0  0
   -0.7280   -1.8919   -0.5010 H   0  0  0  0  0
    1.6483   -1.8128    0.1677 H   0  0  0  0  0
    1.2779   -0.6262   -1.1080 H   0  0  0  0  0
    2.6972    0.4760    0.5491 H   0  0  0  0  0
    0.5788   -0.1363    2.7238 H   0  0  0  0  0
    2.0134    0.9138    2.8723 H   0  0  0  0  0
    1.9609   -2.1165    2.3587 H   0  0  0  0  0
    3.7798   -2.9596    1.1605 H   0  0  0  0  0
    6.1370   -2.8715    0.4451 H   0  0  0  0  0
    6.7203    0.7146    2.7344 H   0  0  0  0  0
    4.3665    0.6483    3.4629 H   0  0  0  0  0
    2.6664   -0.5537    4.6332 H   0  0  0  0  0
   -2.8635   -0.1646    1.0178 H   0  0  0  0  0
   -2.8818   -0.9892   -0.5737 H   0  0  0  0  0
   -4.4138    1.6418    1.1088 H   0  0  0  0  0
   -5.7277    3.4287    0.0207 H   0  0  0  0  0
   -5.4654    3.8703   -2.4043 H   0  0  0  0  0
   -3.8785    2.5200   -3.7471 H   0  0  0  0  0
   -2.5564    0.7280   -2.6751 H   0  0  0  0  0
   -0.9222   -1.4342   -3.0724 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 17  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 16  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555443

>  <PubChem CID>
10337917

>  <Formula>
C20H25ClFNO

>  <Molecular Weight>
349.874000

>  <IUPAC Name>
2-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)ethanol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1CC(C2=CC=C(C=C2)F)O)CC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCC1CC(C2=CC=C(C=C2)F)O)CC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C20H24FNO.ClH/c21-19-8-6-18(7-9-19)20(23)14-16-10-12-22(13-11-16)15-17-4-2-1-3-5-17;/h1-9,16,20,23H,10-15H2;1H

>  <InChI Key>
DAUQYWMLDDHQOT-UHFFFAOYSA-N

