Molecule FYI-1002451

A

Molecule Summary:

ID: FYI-1002451
Names:
InChIKey: DCSUBABJRXZOMT-LWMIZPGFSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)NC3CCN(CCCOc2ccc(F)cc2)C[C@H]3OC

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

Molecule ID: FYI-1002451 Edit

Molecule Structure InChIKey: DCSUBABJRXZOMT-LWMIZPGFSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)NC3CCN(CCCOc2ccc(F)cc2)C[C@H]3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002451
FYIcenter.com

 32 34  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
  2  1  1  0  0  0  0
  3  2  1  1  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  4  0  0  0
 10  9  1  0  0  0  0
 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
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 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
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002451-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
   -8.0779   -1.5204   -0.9807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3925   -2.8912   -0.1122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    3.3908   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    1.0398    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    1.1264    2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -1.8165    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    1.9853   -0.1680 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7301    1.1439    0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2912   -3.9711   -1.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    2.3026    0.7346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3976    3.0882   -0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2772    1.1718    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    1.2955   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    1.4955   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.6508    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.8059   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    4.4572   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.5608    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -1.7424    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5058    0.0601   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1623👍, 0💬