
 CHEMBL40949

 52 54  0  0  0  0  0  0  0  0999 V2000
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    2.4456   -0.0809    0.1531 C   0  0  0  0  0
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    6.9164    0.4090   -5.4685 C   0  0  0  0  0
    6.9087   -0.9728   -5.5912 C   0  0  0  0  0
    6.6946   -1.7874   -4.4833 C   0  0  0  0  0
    6.4904   -1.2031   -3.2299 C   0  0  0  0  0
    7.1179   -1.4988   -6.8321 O   0  0  0  0  0
    4.8764    2.9447    0.1667 C   0  0  0  0  0
    6.3346    3.0271    0.6621 C   0  0  0  0  0
    6.8352    4.4630    0.4913 C   0  0  0  0  0
    5.9463    5.4667    1.1801 C   0  0  0  0  0
    6.4512    6.7517    1.4394 C   0  0  0  0  0
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    4.3948    7.3343    2.5653 C   0  0  0  0  0
    3.8624    6.0740    2.2829 C   0  0  0  0  0
    4.6237    5.1367    1.5513 C   0  0  0  0  0
    4.0542    3.7690    1.2100 C   0  0  0  0  0
    2.2758    5.6760    2.8580 Cl  0  0  0  0  0
    3.6867    8.2680    3.2768 O   0  0  0  0  0
    6.1257    8.9334    2.4046 O   0  0  0  0  0
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    0.6418    0.3940    1.2740 H   0  0  0  0  0
    2.6634   -0.6197   -0.7722 H   0  0  0  0  0
    2.9263   -0.6284    0.9726 H   0  0  0  0  0
    2.6689    1.7749    1.0958 H   0  0  0  0  0
    2.4301    1.9410   -0.6459 H   0  0  0  0  0
    4.3584    1.7335   -2.1807 H   0  0  0  0  0
    4.3235    0.0833   -1.6130 H   0  0  0  0  0
    6.7438    0.2144   -0.9607 H   0  0  0  0  0
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    4.7871    3.4797   -0.7900 H   0  0  0  0  0
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    6.3908    2.7287    1.7185 H   0  0  0  0  0
    6.8859    4.7144   -0.5756 H   0  0  0  0  0
    7.8518    4.5298    0.8968 H   0  0  0  0  0
    7.4569    7.0095    1.1148 H   0  0  0  0  0
    3.9847    3.2045    2.1495 H   0  0  0  0  0
    3.0459    3.9195    0.8060 H   0  0  0  0  0
    4.2841    9.0394    3.3463 H   0  0  0  0  0
    7.0002    9.0435    1.9912 H   0  0  0  0  0
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  1 29  1  0  0  0
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  7  8  2  0  0  0
  7 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL40949

>  <PubChem CID>
13662836

>  <Formula>
C21H26ClNO3

>  <Molecular Weight>
375.893000

>  <IUPAC Name>
1-chloro-7-[2-(4-hydroxyphenyl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC1=CC=C(C=C1)O)C2CCC3=CC(=C(C(=C3C2)Cl)O)O

>  <Isomeric SMILES>
CCCN(CCC1=CC=C(C=C1)O)C2CCC3=CC(=C(C(=C3C2)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C21H26ClNO3/c1-2-10-23(11-9-14-3-7-17(24)8-4-14)16-6-5-15-12-19(25)21(26)20(22)18(15)13-16/h3-4,7-8,12,16,24-26H,2,5-6,9-11,13H2,1H3

>  <InChI Key>
ARGKWWCVRZVNHO-UHFFFAOYSA-N

