
 CHEMBL62601

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.7744   -1.2581   -3.7482 C   0  0  0  0  0
    3.1582   -1.5207   -2.4858 O   0  0  0  0  0
    2.7714   -0.3577   -1.8532 C   0  0  0  0  0
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    4.8902   -0.3813   -0.4888 C   0  0  0  0  0
    5.8582   -0.8350   -1.2610 N   0  0  0  0  0
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    9.1392   -3.8524   -1.4599 C   0  0  0  0  0
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    7.9358   -7.2497   -2.5168 C   0  0  0  0  0
    9.3865   -7.3337   -2.7303 N   0  0  0  0  0
   10.0105   -6.1981   -2.0275 C   0  0  0  0  0
    9.9482   -8.6249   -2.3180 C   0  0  0  0  0
    9.4366   -9.7928   -3.1363 C   0  0  0  0  0
   10.0482  -10.1320   -4.3515 C   0  0  0  0  0
    9.5737  -11.2050   -5.1088 C   0  0  0  0  0
    8.4733  -11.9388   -4.6693 C   0  0  0  0  0
    7.8481  -11.6040   -3.4701 C   0  0  0  0  0
    8.3299  -10.5407   -2.7052 C   0  0  0  0  0
    4.8552   -1.3985   -3.6626 H   0  0  0  0  0
    3.5664   -0.2569   -4.1432 H   0  0  0  0  0
    3.3949   -1.9949   -4.4642 H   0  0  0  0  0
    3.7226    1.6994    0.6747 H   0  0  0  0  0
   -0.5800    2.7942   -1.2896 H   0  0  0  0  0
   -1.9480    1.8356   -3.0611 H   0  0  0  0  0
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    0.9608   -1.2244   -3.7116 H   0  0  0  0  0
    6.9295   -0.9276    1.8786 H   0  0  0  0  0
    8.9861   -1.4307   -0.1758 H   0  0  0  0  0
    8.4039   -1.3226   -1.8517 H   0  0  0  0  0
    7.1555   -3.3495   -1.4318 H   0  0  0  0  0
   10.0383   -3.6555   -0.8640 H   0  0  0  0  0
    9.3259   -3.4946   -2.4797 H   0  0  0  0  0
    8.6642   -5.6902   -0.4421 H   0  0  0  0  0
    7.6989   -5.2510   -3.3085 H   0  0  0  0  0
    6.7166   -5.5773   -1.8612 H   0  0  0  0  0
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   10.0596  -11.4632   -6.0455 H   0  0  0  0  0
    8.0999  -12.7682   -5.2637 H   0  0  0  0  0
    6.9834  -12.1682   -3.1315 H   0  0  0  0  0
    7.8291  -10.2897   -1.7735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  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 37  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 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
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 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62601

>  <PubChem CID>
44304814

>  <Formula>
C27H28BrN3O2

>  <Molecular Weight>
506.444000

>  <IUPAC Name>
1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(4-bromo-1-methoxynaphthalen-2-yl)-1,3-oxazol-4-yl]methyl]methanamine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C3=NC(=CO3)CNCC4CCN(C4)CC5=CC=CC=C5

>  <Isomeric SMILES>
COC1=C(C=C(C2=CC=CC=C21)Br)C3=NC(=CO3)CNC[C@@H]4CCN(C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H28BrN3O2/c1-32-26-23-10-6-5-9-22(23)25(28)13-24(26)27-30-21(18-33-27)15-29-14-20-11-12-31(17-20)16-19-7-3-2-4-8-19/h2-10,13,18,20,29H,11-12,14-17H2,1H3/t20-/m0/s1

>  <InChI Key>
DRRIHRQXXFYPBU-FQEVSTJZSA-N

