
 CHEMBL1203606

 54 55  0  0  0  0  0  0  0  0999 V2000
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    8.6205    1.3923    0.8085 O   0  0  0  0  0
    7.2992   -1.0769    0.5239 N   0  0  0  0  0
    6.8614   -2.2362   -0.2666 C   0  0  0  0  0
    7.6508   -3.4822    0.1380 C   0  0  0  0  0
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    2.7149   -0.6564   -3.1804 Cl  0  0  0  0  0
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    4.9075   -0.2944    1.4548 H   0  0  0  0  0
    4.6573   -0.5784   -0.3117 H   0  0  0  0  0
    6.7851    0.3710   -0.9447 H   0  0  0  0  0
    6.9596    1.2238    1.9843 H   0  0  0  0  0
    7.0197    2.9626   -0.5876 H   0  0  0  0  0
    6.9311    3.4650    1.1406 H   0  0  0  0  0
    2.4460    4.7825   -0.0657 H   0  0  0  0  0
    1.2191    2.6976    0.0890 H   0  0  0  0  0
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    3.8545    6.5700    0.5476 H   0  0  0  0  0
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    7.3227   -4.5574   -1.7348 H   0  0  0  0  0
    6.0752   -4.8310   -0.4693 H   0  0  0  0  0
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    2.9696    0.5683   -2.6098 H   0  0  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  4  9  1  0  0  0
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  5 31  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1203606

>  <PubChem CID>
49861072

>  <Formula>
C21H28ClNO3

>  <Molecular Weight>
377.909000

>  <IUPAC Name>
(2S,3S)-5,8-dimethoxy-3-(3-phenylpropylamino)-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCCC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCCC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C21H27NO3.ClH/c1-24-20-10-11-21(25-2)17-14-19(23)18(13-16(17)20)22-12-6-9-15-7-4-3-5-8-15;/h3-5,7-8,10-11,18-19,22-23H,6,9,12-14H2,1-2H3;1H/t18-,19-;/m0./s1

>  <InChI Key>
PURLUGHPESZSPL-HLRBRJAUSA-N

