
 CHEMBL317097

 50 52  0  0  0  0  0  0  0  0999 V2000
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    4.7287    1.1039   -0.6151 C   0  0  0  0  0
    5.5342    1.5583   -1.6802 C   0  0  0  0  0
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    2.6769   -2.8717   -2.3789 C   0  0  0  0  0
    2.1477   -4.0926   -1.6161 C   0  0  0  0  0
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    0.4282    0.1512   -0.5901 H   0  0  0  0  0
    2.8986    0.0131    1.1850 H   0  0  0  0  0
    2.3473   -2.1464    0.2165 H   0  0  0  0  0
    3.9024   -1.5942   -0.3824 H   0  0  0  0  0
    3.9824   -0.6515   -2.8157 H   0  0  0  0  0
    2.4471   -0.5749   -3.6746 H   0  0  0  0  0
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    1.6722    2.6929   -0.3496 H   0  0  0  0  0
    3.2580    3.3114   -0.7862 H   0  0  0  0  0
    2.9867    2.6687    0.8377 H   0  0  0  0  0
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    3.7668   -2.9750   -2.4650 H   0  0  0  0  0
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    2.6259   -4.1641   -0.6312 H   0  0  0  0  0
    2.4661   -4.9931   -2.1591 H   0  0  0  0  0
    0.1572   -4.0909   -2.4629 H   0  0  0  0  0
    0.2785   -3.2122   -0.9434 H   0  0  0  0  0
    0.1127   -4.5928    1.3644 H   0  0  0  0  0
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   -0.0556   -6.7970   -2.3928 H   0  0  0  0  0
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  7  9  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL317097

>  <PubChem CID>
9818871

>  <Formula>
C20H27NOS

>  <Molecular Weight>
329.502000

>  <IUPAC Name>
3-[(3R,4R)-3,4-dimethyl-1-(3-thiophen-3-ylpropyl)piperidin-4-yl]phenol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H27NOS/c1-16-14-21(10-4-5-17-8-12-23-15-17)11-9-20(16,2)18-6-3-7-19(22)13-18/h3,6-8,12-13,15-16,22H,4-5,9-11,14H2,1-2H3/t16-,20+/m0/s1

>  <InChI Key>
DTCRXMSIIFTNHL-OXJNMPFZSA-N

