
 CHEMBL52300

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.6923   -2.5728   -3.1881 C   0  0  0  0  0
    5.7641   -3.5065   -3.3589 O   0  0  0  0  0
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    7.8137   -1.4065   -3.2390 C   0  0  0  0  0
    8.2568   -0.2709   -3.3646 O   0  0  0  0  0
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   10.6110   -0.9021    1.6412 C   0  0  0  0  0
   10.5927   -2.3921    1.3618 C   0  0  0  0  0
    9.7820   -2.5864    0.1485 N   0  0  0  0  0
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   11.6487   -2.7047   -1.5567 C   0  0  0  0  0
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   13.3209   -4.5955   -1.8309 C   0  0  0  0  0
   12.6082   -5.9293   -1.6473 C   0  0  0  0  0
   11.1072   -5.8592   -1.3810 C   0  0  0  0  0
   10.7039   -4.8211   -0.3369 C   0  0  0  0  0
    4.5671   -2.3986   -2.1138 H   0  0  0  0  0
    3.7659   -3.0135   -3.5731 H   0  0  0  0  0
    4.8657   -1.6050   -3.6738 H   0  0  0  0  0
    8.9858   -1.1646   -5.5825 H   0  0  0  0  0
    7.3284   -4.3163   -8.9071 H   0  0  0  0  0
    5.6372   -6.0664   -8.9064 H   0  0  0  0  0
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    7.4270   -0.2730   -0.8930 H   0  0  0  0  0
    9.8838   -0.8012   -1.0337 H   0  0  0  0  0
    8.4878   -0.5902    1.6568 H   0  0  0  0  0
    9.3831    0.6567    0.7642 H   0  0  0  0  0
   11.4808   -0.4396    1.1590 H   0  0  0  0  0
   10.6466   -0.6761    2.7098 H   0  0  0  0  0
   11.6181   -2.7725    1.3044 H   0  0  0  0  0
   10.0976   -2.9198    2.1864 H   0  0  0  0  0
    9.6915   -3.5497   -1.7046 H   0  0  0  0  0
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   10.7931   -6.8501   -1.0296 H   0  0  0  0  0
    9.7722   -5.1793    0.1242 H   0  0  0  0  0
   11.4521   -4.8011    0.4633 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52300

>  <PubChem CID>
10766338

>  <Formula>
C24H31BrN2O2

>  <Molecular Weight>
459.428000

>  <IUPAC Name>
4-bromo-N-[[(2R)-1-cycloheptylpyrrolidin-2-yl]methyl]-1-methoxynaphthalene-2-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NCC3CCCN3C4CCCCCC4

>  <Isomeric SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C(=O)NC[C@H]3CCCN3C4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C24H31BrN2O2/c1-29-23-20-13-7-6-12-19(20)22(25)15-21(23)24(28)26-16-18-11-8-14-27(18)17-9-4-2-3-5-10-17/h6-7,12-13,15,17-18H,2-5,8-11,14,16H2,1H3,(H,26,28)/t18-/m1/s1

>  <InChI Key>
BOSOVNGIOQDIAC-GOSISDBHSA-N

