
 CHEMBL539042

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.9853    4.9562   -9.0905 C   0  0  0  0  0
    6.5921    6.0286   -8.3169 O   0  0  0  0  0
    6.2476    5.9638   -7.0029 C   0  0  0  0  0
    6.1190    4.7400   -6.3136 C   0  0  0  0  0
    5.7843    4.7268   -4.9549 C   0  0  0  0  0
    5.5825    5.9325   -4.2612 C   0  0  0  0  0
    5.7019    7.1492   -4.9551 C   0  0  0  0  0
    6.0254    7.1605   -6.3143 C   0  0  0  0  0
    5.2662    5.9298   -2.7805 C   0  0  0  0  0
    3.8940    5.2898   -2.4806 C   0  0  0  0  0
    3.5273    5.2705   -0.9633 C   0  0  0  0  0
    3.5313    6.6589   -0.2901 C   0  0  0  0  0
    2.4083    7.5405   -0.8567 C   0  0  0  0  0
    1.0698    6.9251   -0.6692 N   0  0  0  0  0
    1.0040    5.5585   -1.2425 C   0  0  0  0  0
    2.1384    4.6426   -0.7224 C   0  0  0  0  0
    0.5496    6.9872    0.7177 C   0  0  0  0  0
    0.5047    8.4077    1.2273 C   0  0  0  0  0
   -0.2152    9.3886    0.5238 C   0  0  0  0  0
   -0.2326   10.7097    0.9803 C   0  0  0  0  0
    0.4607   11.0593    2.1428 C   0  0  0  0  0
    1.1728   10.0879    2.8513 C   0  0  0  0  0
    1.1977    8.7660    2.3951 C   0  0  0  0  0
    6.2887    5.2451   -2.1009 O   0  0  0  0  0
    1.1752   -4.4029   -1.4463 Cl  0  0  0  0  0
    7.9069    4.5003   -8.6656 H   0  0  0  0  0
    7.2125    5.3139  -10.1146 H   0  0  0  0  0
    6.1755    4.1989   -9.1518 H   0  0  0  0  0
    6.2819    3.7964   -6.8174 H   0  0  0  0  0
    5.7000    3.7788   -4.4387 H   0  0  0  0  0
    5.5493    8.0911   -4.4440 H   0  0  0  0  0
    6.1190    8.1071   -6.8320 H   0  0  0  0  0
    5.2300    6.9937   -2.4535 H   0  0  0  0  0
    3.8913    4.2404   -2.8472 H   0  0  0  0  0
    3.1374    5.8453   -3.0683 H   0  0  0  0  0
    4.2882    4.6364   -0.4572 H   0  0  0  0  0
    4.5109    7.1627   -0.4022 H   0  0  0  0  0
    3.3777    6.5379    0.8039 H   0  0  0  0  0
    2.4588    8.5434   -0.3881 H   0  0  0  0  0
    2.5773    7.7169   -1.9393 H   0  0  0  0  0
    0.0199    5.0908   -1.0219 H   0  0  0  0  0
    1.0595    5.6338   -2.3460 H   0  0  0  0  0
    2.0007    4.4912    0.3689 H   0  0  0  0  0
    2.0753    3.6415   -1.1998 H   0  0  0  0  0
    1.1504    6.3480    1.3970 H   0  0  0  0  0
   -0.4916    6.5984    0.7320 H   0  0  0  0  0
   -0.7507    9.1290   -0.3814 H   0  0  0  0  0
   -0.7815   11.4649    0.4313 H   0  0  0  0  0
    0.4476   12.0834    2.4936 H   0  0  0  0  0
    1.7097   10.3597    3.7505 H   0  0  0  0  0
    1.7591    8.0240    2.9508 H   0  0  0  0  0
    6.4849    5.7501   -1.2691 H   0  0  0  0  0
    2.2730   -4.9891   -0.8601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
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 24 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539042

>  <PubChem CID>
10090007

>  <Formula>
C21H28ClNO2

>  <Molecular Weight>
361.910000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(CC2CCN(CC2)CC3=CC=CC=C3)O.Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(CC2CCN(CC2)CC3=CC=CC=C3)O.Cl

>  <InChI Std. ID>
InChI=1S/C21H27NO2.ClH/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18;/h2-10,17,21,23H,11-16H2,1H3;1H

>  <InChI Key>
GSZMZUHQPINTSB-UHFFFAOYSA-N

