Molecule FYI-1002453

A

Molecule Summary:

ID: FYI-1002453
Names:
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]3CCN(CCCOc2ccc(F)cc2)CC3OC

Received at FYIcenter.com on: 2023-03-26

Molecule ID: FYI-1002453 Edit

Molecule Structure InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)N[C@H]3CCN(CCCOc2ccc(F)cc2)CC3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002453
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  0  0  0  0
  8  9  1  1  0  0  0
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 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
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 18 17  1  0  0  0  0
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 22  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
  3 33  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002453-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
   -6.9819    3.1523    0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6257    2.8159   -1.1129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.2485   -2.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -1.0027    1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.8063   -1.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.6016   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.8943    0.5446 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7439    0.0300   -0.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    0.3277    1.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.0751   -1.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972   -1.3169   -1.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956    1.0186   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -1.8344   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.4334    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.4170    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -2.5386    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.9135   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.0464    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.0749   -3.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.7531   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -0.4966    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.8720   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -0.0508    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -0.6273    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1588   -0.3888   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    1.2552    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3030    2.2237    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    1.8862   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 18  1  0  0  0  0
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  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
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 13 37  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
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 23 27  2  0  0  0  0
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 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1992👍, 0💬