Molecule FYI-1002454

A

Molecule Summary:

ID: FYI-1002454
Names:
InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-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-1002454 Edit

Molecule Structure InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-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-1002454
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
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   19.3989    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  6  5  1  0  0  0  0
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  8  9  1  6  0  0  0
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 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
  3 33  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002454-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
    8.2211    1.8052   -0.2837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926    2.3387    0.1511 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    1.4406   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.8367   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.1773    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.5602    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.0564    0.5325 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0424    0.6452    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.1676   -0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.1589    0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6257   -2.4458    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -2.5044   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.2086    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2298    2.8587   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    0.5813    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -0.7757    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.3672    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.7958   -0.2601 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, 1659👍, 0💬