
 CHEMBL545264

 53 54  0  0  0  0  0  0  0  0999 V2000
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    8.2853    4.3540   -0.4868 C   0  0  0  0  0
    6.9996    0.6368    1.8034 C   0  0  0  0  0
    8.4053    0.1792    1.6865 N   0  0  0  0  0
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    8.9692   -0.0284    3.0319 C   0  0  0  0  0
    1.7053    2.6928   -0.0787 O   0  0  0  0  0
    1.8204   -2.1276   -1.9775 Cl  0  0  0  0  0
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    6.4899   -0.1604   -0.1460 H   0  0  0  0  0
    6.2028    3.2458    1.1073 H   0  0  0  0  0
    4.3722    3.0937   -1.3870 H   0  0  0  0  0
    4.1202    3.9104    0.2183 H   0  0  0  0  0
    6.6352    4.0239   -1.8463 H   0  0  0  0  0
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    6.6039    6.3842   -1.2179 H   0  0  0  0  0
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    6.9213    1.5776    2.3888 H   0  0  0  0  0
    8.9729    1.1199   -0.1317 H   0  0  0  0  0
   10.3187    0.7356    0.9388 H   0  0  0  0  0
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    8.3712   -0.7789    3.5922 H   0  0  0  0  0
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   10.0040   -0.4285    2.9627 H   0  0  0  0  0
    2.0272    3.5243   -0.4501 H   0  0  0  0  0
    1.0557   -2.7330   -1.0073 H   0  0  0  0  0
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  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
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  5  8  1  0  0  0
  6  7  2  0  0  0
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  7 28  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL545264

>  <PubChem CID>
45261288

>  <Formula>
C19H30ClNO2

>  <Molecular Weight>
339.904000

>  <IUPAC Name>
(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)C(OC(C2)C3CCCCC3)CN(C)C)O.Cl

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)[C@@H](O[C@@H](C2)C3CCCCC3)CN(C)C)O.Cl

>  <InChI Std. ID>
InChI=1S/C19H29NO2.ClH/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3;/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3;1H/t17-,18-;/m0./s1

>  <InChI Key>
SEOYCSNVVWWAHM-APTPAJQOSA-N

