Molecule FYI-1002450

A

Molecule Summary:

ID: FYI-1002450
Names:
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)NC3CCN(CCCOc2ccc(F)cc2)CC3OC

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

Molecule ID: FYI-1002450 Edit

Molecule Structure InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)NC3CCN(CCCOc2ccc(F)cc2)CC3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002450
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  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
  9  8  1  0  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-1002450-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
   -7.5152    2.3148   -1.0986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8673   -1.6697   -1.2843 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -2.1131    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    1.4962    1.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.8943   -2.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -1.8301    1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    1.2861    0.0473 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0194   -0.3146   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989    0.7112    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -0.5519   -1.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3032   -1.0084   -0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2076    1.7915   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    2.3441    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.9818    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.5099   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    1.8175    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -3.3185   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490   -0.1964   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -0.8685    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    0.7840   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    0.7075    0.6970 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
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 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1851👍, 0💬