
 CHEMBL301732

 60 63  0  0  0  0  0  0  0  0999 V2000
    6.3603   -0.1592   -5.2162 C   0  0  0  0  0
    5.2899   -1.0799   -5.4062 O   0  0  0  0  0
    5.5497   -2.3875   -5.0647 C   0  0  0  0  0
    6.0815   -2.7906   -3.8272 C   0  0  0  0  0
    6.2502   -4.1512   -3.5555 C   0  0  0  0  0
    5.8893   -5.1127   -4.5001 C   0  0  0  0  0
    5.3282   -4.7465   -5.7452 C   0  0  0  0  0
    4.9106   -5.6869   -6.7215 C   0  0  0  0  0
    4.3474   -5.2917   -7.9359 C   0  0  0  0  0
    4.1899   -3.9440   -8.2105 C   0  0  0  0  0
    4.5901   -2.9962   -7.2683 C   0  0  0  0  0
    5.1575   -3.3633   -6.0262 C   0  0  0  0  0
    6.1682   -6.9288   -3.9861 Br  0  0  0  0  0
    6.3554   -1.8467   -2.7167 C   0  0  0  0  0
    5.5244   -1.0081   -2.3906 O   0  0  0  0  0
    7.5677   -2.0179   -2.0646 N   0  0  0  0  0
    7.7644   -1.4200   -0.7591 C   0  0  0  0  0
    9.2245   -1.3810   -0.2612 C   0  0  0  0  0
    9.2740   -0.5088    0.9982 C   0  0  0  0  0
   10.5704   -0.9125    1.6527 C   0  0  0  0  0
   10.6673   -2.3975    1.3612 C   0  0  0  0  0
    9.7978   -2.6670    0.2005 N   0  0  0  0  0
   10.3992   -3.5735   -0.8072 C   0  0  0  0  0
   11.5151   -2.8996   -1.6365 C   0  0  0  0  0
   12.2641   -3.7883   -2.6308 C   0  0  0  0  0
   13.2233   -4.7565   -1.9505 C   0  0  0  0  0
   12.5976   -6.0839   -1.5382 C   0  0  0  0  0
   11.1380   -6.0371   -1.0982 C   0  0  0  0  0
   10.8084   -4.9066   -0.1253 C   0  0  0  0  0
    6.4238    0.4664   -6.1123 H   0  0  0  0  0
    7.3339   -0.6383   -5.0752 H   0  0  0  0  0
    6.1298    0.4998   -4.3740 H   0  0  0  0  0
    6.6132   -4.4682   -2.5801 H   0  0  0  0  0
    5.0081   -6.7564   -6.5466 H   0  0  0  0  0
    4.0301   -6.0399   -8.6577 H   0  0  0  0  0
    3.7501   -3.6249   -9.1519 H   0  0  0  0  0
    4.4447   -1.9447   -7.5124 H   0  0  0  0  0
    8.1458   -2.8044   -2.3132 H   0  0  0  0  0
    7.1304   -1.9701   -0.0526 H   0  0  0  0  0
    7.3731   -0.3953   -0.8022 H   0  0  0  0  0
    9.8604   -0.9056   -1.0155 H   0  0  0  0  0
    8.4344   -0.7288    1.6711 H   0  0  0  0  0
    9.2526    0.5604    0.7647 H   0  0  0  0  0
   11.4066   -0.3823    1.1818 H   0  0  0  0  0
   10.5836   -0.6933    2.7247 H   0  0  0  0  0
   11.7188   -2.6651    1.2189 H   0  0  0  0  0
   10.2920   -2.9743    2.2138 H   0  0  0  0  0
    9.6042   -3.8472   -1.5075 H   0  0  0  0  0
   12.2461   -2.4165   -0.9772 H   0  0  0  0  0
   11.0683   -2.0949   -2.2325 H   0  0  0  0  0
   11.5689   -4.3085   -3.2990 H   0  0  0  0  0
   12.8614   -3.1244   -3.2695 H   0  0  0  0  0
   14.0534   -4.9754   -2.6344 H   0  0  0  0  0
   13.6803   -4.2773   -1.0755 H   0  0  0  0  0
   12.6766   -6.7898   -2.3747 H   0  0  0  0  0
   13.2070   -6.5118   -0.7312 H   0  0  0  0  0
   10.4796   -5.9920   -1.9733 H   0  0  0  0  0
   10.9162   -6.9945   -0.6089 H   0  0  0  0  0
    9.9576   -5.2470    0.4815 H   0  0  0  0  0
   11.6459   -4.7699    0.5683 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
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 22  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301732

>  <PubChem CID>
10790095

>  <Formula>
C24H31BrN2O2

>  <Molecular Weight>
459.428000

>  <IUPAC Name>
4-bromo-N-[[(2S)-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-/m0/s1

>  <InChI Key>
BOSOVNGIOQDIAC-SFHVURJKSA-N

