
 CHEMBL382597

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.5114    1.4694   -1.4524 C   0  0  0  0  0
    2.6091    0.9219   -0.5280 C   0  0  0  0  0
    2.7843   -0.5842   -0.8145 C   0  0  0  0  0
    3.8057   -1.2190    0.0259 N   0  0  0  0  0
    3.6865   -0.9601    1.4701 C   0  0  0  0  0
    4.9276   -0.2078    1.9748 C   0  0  0  0  0
    5.0298    1.1931    1.3728 C   0  0  0  0  0
    3.7082    1.9758    1.5178 C   0  0  0  0  0
    2.4318    1.2054    1.0176 C   0  0  0  0  0
    2.4385   -0.1417    1.7998 C   0  0  0  0  0
    1.1397    1.9960    1.3483 C   0  0  0  0  0
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   -1.2367    3.4410    1.9175 C   0  0  0  0  0
   -0.0399    4.1152    1.7082 C   0  0  0  0  0
    1.1312    3.4026    1.4241 C   0  0  0  0  0
   -2.4511    1.4284    2.0235 O   0  0  0  0  0
    6.1308    1.9418    1.9692 N   0  0  0  0  0
    6.7637    2.9552    1.2751 C   0  0  0  0  0
    6.4877    3.2596    0.1197 O   0  0  0  0  0
    7.8423    3.6425    2.0866 C   0  0  0  0  0
    8.6493    4.6053    1.2114 C   0  0  0  0  0
    9.7510    5.2879    1.9289 N   0  0  0  0  0
   10.3781    6.2683    1.0268 C   0  0  0  0  0
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   12.4836    6.1953    2.3935 C   0  0  0  0  0
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   14.3880    4.4547    3.5114 C   0  0  0  0  0
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   13.7823    6.6345    2.6793 C   0  0  0  0  0
   14.1974    7.9155    2.4505 O   0  0  0  0  0
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    3.0067   -5.0034   -0.4632 C   0  0  0  0  0
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    4.8675   -6.4118    2.5545 C   0  0  0  0  0
    3.8985   -5.7744    1.7786 C   0  0  0  0  0
    1.7632    1.2662   -2.4999 H   0  0  0  0  0
    1.4136    2.5549   -1.3574 H   0  0  0  0  0
    0.5412    1.0027   -1.2571 H   0  0  0  0  0
    3.5233    1.4209   -0.8750 H   0  0  0  0  0
    3.0736   -0.7036   -1.8668 H   0  0  0  0  0
    1.8100   -1.0725   -0.6994 H   0  0  0  0  0
    3.6276   -1.8987    2.0357 H   0  0  0  0  0
    4.8794   -0.1347    3.0701 H   0  0  0  0  0
    5.8388   -0.7787    1.7535 H   0  0  0  0  0
    5.2742    1.0908    0.3098 H   0  0  0  0  0
    3.5755    2.2511    2.5745 H   0  0  0  0  0
    3.8208    2.9200    0.9706 H   0  0  0  0  0
    1.5681   -0.7646    1.5663 H   0  0  0  0  0
    2.3878    0.0460    2.8815 H   0  0  0  0  0
   -0.1728    0.2646    1.4423 H   0  0  0  0  0
   -2.1480    3.9886    2.1368 H   0  0  0  0  0
   -0.0145    5.2007    1.7580 H   0  0  0  0  0
    2.0310    3.9850    1.2462 H   0  0  0  0  0
   -2.3141    0.4708    1.9428 H   0  0  0  0  0
    6.2825    1.8727    2.9683 H   0  0  0  0  0
    8.4852    2.8633    2.5101 H   0  0  0  0  0
    7.3644    4.1868    2.9088 H   0  0  0  0  0
    7.9576    5.3655    0.8240 H   0  0  0  0  0
    9.0417    4.0695    0.3355 H   0  0  0  0  0
    9.6231    6.9687    0.6484 H   0  0  0  0  0
   10.8233    5.7678    0.1555 H   0  0  0  0  0
   10.9786    7.6931    2.5508 H   0  0  0  0  0
   11.9082    7.7628    1.0412 H   0  0  0  0  0
   10.8929    3.5152    1.6670 H   0  0  0  0  0
   10.3693    3.8630    3.3310 H   0  0  0  0  0
   12.8289    2.9815    3.5105 H   0  0  0  0  0
   15.1292    3.7783    3.9278 H   0  0  0  0  0
   15.7432    6.1231    3.4006 H   0  0  0  0  0
   13.4159    8.4841    2.3708 H   0  0  0  0  0
    4.8371   -3.0231    0.3017 H   0  0  0  0  0
    4.3304   -2.7227   -1.3392 H   0  0  0  0  0
    1.9422   -3.1880   -0.7415 H   0  0  0  0  0
    2.3927   -3.4613    0.9326 H   0  0  0  0  0
    3.2856   -5.0618   -1.5229 H   0  0  0  0  0
    2.0655   -5.5601   -0.3680 H   0  0  0  0  0
    5.2929   -6.2485   -1.2932 H   0  0  0  0  0
    6.9929   -7.3798    0.0869 H   0  0  0  0  0
    6.7349   -7.4844    2.5515 H   0  0  0  0  0
    4.7510   -6.4626    3.6337 H   0  0  0  0  0
    3.0307   -5.3413    2.2700 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
  2  9  1  0  0  0
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  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
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  8 54  1  0  0  0
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  9 11  1  0  0  0
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 42 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382597

>  <PubChem CID>
44408410

>  <Formula>
C36H45N3O3

>  <Molecular Weight>
567.774000

>  <IUPAC Name>
3-(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(7R)-5-(3-hydroxyphenyl)-4-methyl-2-(3-phenylpropyl)-2-azabicyclo[3.3.1]nonan-7-yl]propanamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(C2CC(CC1(C2)C3=CC(=CC=C3)O)NC(=O)CCN4CCC5=C(C4)C=CC=C5O)CCCC6=CC=CC=C6

>  <Isomeric SMILES>
CC1CN(C2C[C@@H](CC1(C2)C3=CC(=CC=C3)O)NC(=O)CCN4CCC5=C(C4)C=CC=C5O)CCCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H45N3O3/c1-26-24-39(17-7-10-27-8-3-2-4-9-27)31-21-30(22-36(26,23-31)29-12-6-13-32(40)20-29)37-35(42)16-19-38-18-15-33-28(25-38)11-5-14-34(33)41/h2-6,8-9,11-14,20,26,30-31,40-41H,7,10,15-19,21-25H2,1H3,(H,37,42)/t26?,30-,31?,36?/m0/s1

>  <InChI Key>
AJHLWUQDIIXEEO-MNJVNLEGSA-N

