
 CHEMBL98626

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0025    0.1840    0.2439 C   0  0  0  0  0
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    4.0327   -1.4165   -0.3705 H   0  0  0  0  0
    4.1515   -0.5555   -2.8000 H   0  0  0  0  0
    2.6491   -0.5635   -3.7213 H   0  0  0  0  0
    3.1428    1.7024   -2.9403 H   0  0  0  0  0
    1.6392    1.1141   -2.3242 H   0  0  0  0  0
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    3.1326    3.4373   -0.9219 H   0  0  0  0  0
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    2.6914   -4.9316   -2.0721 H   0  0  0  0  0
    0.3694   -4.1250   -2.4391 H   0  0  0  0  0
    0.4445   -3.1248   -1.0014 H   0  0  0  0  0
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    0.3280   -6.6326   -2.2382 H   0  0  0  0  0
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  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
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  6 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98626

>  <PubChem CID>
10338422

>  <Formula>
C22H28ClNO

>  <Molecular Weight>
357.922000

>  <IUPAC Name>
3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CCCC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CCCC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H28ClNO/c1-17-16-24(12-5-7-18-6-3-9-20(23)14-18)13-11-22(17,2)19-8-4-10-21(25)15-19/h3-4,6,8-10,14-15,17,25H,5,7,11-13,16H2,1-2H3/t17-,22+/m0/s1

>  <InChI Key>
BBSCFEZZINPKFM-HTAPYJJXSA-N

