
 CHEMBL330138

 47 49  0  0  0  0  0  0  0  0999 V2000
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    2.8599    0.1573    0.1387 C   0  0  0  0  0
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    2.4520   -1.2612   -1.9032 N   0  0  0  0  0
    3.2013   -0.3021   -2.7290 C   0  0  0  0  0
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    3.5569    2.6180   -0.1630 C   0  0  0  0  0
    5.2549    0.8776   -0.6047 C   0  0  0  0  0
    5.8387    0.3270    0.5544 C   0  0  0  0  0
    7.2039    0.0415    0.6094 C   0  0  0  0  0
    8.0376    0.3264   -0.4593 C   0  0  0  0  0
    7.4997    0.9166   -1.5960 C   0  0  0  0  0
    6.1301    1.1951   -1.6638 C   0  0  0  0  0
    7.7657   -0.5279    1.7155 O   0  0  0  0  0
    2.5659   -2.6426   -2.4320 C   0  0  0  0  0
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    1.5044   -6.6702   -4.6701 C   0  0  0  0  0
    0.7183   -5.3744   -3.8789 S   0  0  0  0  0
    1.3169    1.4924    0.9302 H   0  0  0  0  0
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    3.7248    1.7940   -2.8166 H   0  0  0  0  0
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    2.5293    2.9788   -0.2776 H   0  0  0  0  0
    4.1984    3.3216   -0.7076 H   0  0  0  0  0
    3.8217    2.6873    0.8982 H   0  0  0  0  0
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    9.0978    0.1015   -0.4020 H   0  0  0  0  0
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    7.0627   -0.7148    2.3597 H   0  0  0  0  0
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    3.6203   -2.9490   -2.4682 H   0  0  0  0  0
    2.4302   -2.2460   -4.5701 H   0  0  0  0  0
    0.8755   -2.5145   -3.7922 H   0  0  0  0  0
    3.9012   -4.4135   -5.2883 H   0  0  0  0  0
    3.3660   -6.9685   -5.7436 H   0  0  0  0  0
    1.0388   -7.6448   -4.7090 H   0  0  0  0  0
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  1 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL330138

>  <PubChem CID>
10381008

>  <Formula>
C19H25NOS

>  <Molecular Weight>
315.475000

>  <IUPAC Name>
3-[(3R,4R)-3,4-dimethyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]phenol

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CCC1(C)C2=CC(=CC=C2)O)CCC3=CC=CS3

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CCC3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C19H25NOS/c1-15-14-20(10-8-18-7-4-12-22-18)11-9-19(15,2)16-5-3-6-17(21)13-16/h3-7,12-13,15,21H,8-11,14H2,1-2H3/t15-,19+/m0/s1

>  <InChI Key>
DGEXSDIRTDWGOA-HNAYVOBHSA-N

