
 CHEMBL3808879

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.6725    2.9983    0.3447 C   0  0  0  0  0
    1.8582    1.5994    0.7262 N   0  0  0  0  0
    0.5853    0.8796    0.6197 C   0  0  0  0  0
    2.8818    0.9301   -0.0897 C   0  0  0  0  0
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    5.1313    0.6407   -1.0710 C   0  0  0  0  0
    6.5876    1.0580   -1.1265 C   0  0  0  0  0
    7.2630    0.8017    0.1871 C   0  0  0  0  0
    6.5587    0.9201    1.3919 C   0  0  0  0  0
    5.0346    1.1716    1.4464 C   0  0  0  0  0
    4.7019    2.3566    2.3770 C   0  0  0  0  0
    3.6168    2.3009    3.2718 C   0  0  0  0  0
    3.3065    3.3826    4.1005 C   0  0  0  0  0
    4.1217    4.5119    4.0985 C   0  0  0  0  0
    5.2005    4.5939    3.2218 C   0  0  0  0  0
    5.4737    3.5364    2.3528 C   0  0  0  0  0
    2.2486    3.4183    4.9692 O   0  0  0  0  0
    1.0839    2.7431    4.5007 C   0  0  0  0  0
    4.4938   -0.0429    2.0018 O   0  0  0  0  0
    7.2762    0.7347    2.5899 C   0  0  0  0  0
    8.6455    0.4417    2.5869 C   0  0  0  0  0
    9.3569    0.2715    1.3900 C   0  0  0  0  0
    8.6352    0.4752    0.1973 C   0  0  0  0  0
   10.7981   -0.1039    1.3698 C   0  0  0  0  0
   11.6536    0.4590    0.3963 C   0  0  0  0  0
   13.0050    0.1103    0.3005 C   0  0  0  0  0
   13.5460   -0.8072    1.1848 C   0  0  0  0  0
   12.7409   -1.3789    2.1685 C   0  0  0  0  0
   11.3859   -1.0241    2.2745 C   0  0  0  0  0
   10.5814   -1.6341    3.2102 O   0  0  0  0  0
   11.1652   -1.7412    4.5063 C   0  0  0  0  0
    2.5791    3.5852    0.5178 H   0  0  0  0  0
    0.8897    3.4627    0.9579 H   0  0  0  0  0
    1.3853    3.1073   -0.7070 H   0  0  0  0  0
   -0.1699    1.3286    1.2749 H   0  0  0  0  0
    0.7005   -0.1598    0.9483 H   0  0  0  0  0
    0.1972    0.8759   -0.4060 H   0  0  0  0  0
    2.5831    1.0117   -1.1449 H   0  0  0  0  0
    2.8574   -0.1450    0.1337 H   0  0  0  0  0
    4.4270    2.4633   -0.2231 H   0  0  0  0  0
    4.6768    0.8482   -2.0471 H   0  0  0  0  0
    5.0575   -0.4424   -0.9073 H   0  0  0  0  0
    6.6747    2.1242   -1.3672 H   0  0  0  0  0
    7.0841    0.4978   -1.9276 H   0  0  0  0  0
    3.0121    1.3987    3.2969 H   0  0  0  0  0
    3.9024    5.3380    4.7698 H   0  0  0  0  0
    5.8280    5.4813    3.2151 H   0  0  0  0  0
    6.3192    3.6295    1.6740 H   0  0  0  0  0
    0.2474    3.0404    5.1415 H   0  0  0  0  0
    1.1955    1.6574    4.5847 H   0  0  0  0  0
    0.8338    3.0363    3.4752 H   0  0  0  0  0
    5.1487   -0.7483    1.8708 H   0  0  0  0  0
    6.7648    0.8167    3.5490 H   0  0  0  0  0
    9.1446    0.3389    3.5441 H   0  0  0  0  0
    9.1450    0.3534   -0.7570 H   0  0  0  0  0
   11.2705    1.1922   -0.3109 H   0  0  0  0  0
   13.6272    0.5548   -0.4724 H   0  0  0  0  0
   14.5924   -1.0976    1.1047 H   0  0  0  0  0
   13.1770   -2.1208    2.8287 H   0  0  0  0  0
   10.3521   -1.8409    5.2326 H   0  0  0  0  0
   11.7425   -0.8475    4.7760 H   0  0  0  0  0
   11.7866   -2.6391    4.5751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 23  1  0  0  0
  8  9  2  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 26 27  2  0  0  0
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 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808879

>  <PubChem CID>
127043063

>  <Formula>
C27H31NO3

>  <Molecular Weight>
417.549000

>  <IUPAC Name>
(1R,2R)-2-[(dimethylamino)methyl]-6-(2-methoxyphenyl)-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CC1CCC2=C(C1(C3=CC(=CC=C3)OC)O)C=CC(=C2)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CN(C)C[C@H]1CCC2=C([C@@]1(C3=CC(=CC=C3)OC)O)C=CC(=C2)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C27H31NO3/c1-28(2)18-22-14-12-20-16-19(24-10-5-6-11-26(24)31-4)13-15-25(20)27(22,29)21-8-7-9-23(17-21)30-3/h5-11,13,15-17,22,29H,12,14,18H2,1-4H3/t22-,27+/m1/s1

>  <InChI Key>
AJNIPXNNPYMTDH-AMGIVPHBSA-N

