Molecule FYI-1003460

A

Molecule Summary:

ID: FYI-1003460
Names:
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
SMILES: O=C4CCc3ccc(OCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)cc3N4

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003460 Edit

Molecule Structure InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCc3ccc(OCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)cc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003460
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 16  2  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
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 26 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 28 27  1  0  0  0  0
 28  7  1  0  0  0  0
 29  6  2  0  0  0  0
 29  2  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003460-3D
FYIcenter.com

 57 60  0     0  0  0  0  0  0999 V2000
   -7.0404    1.8323   -1.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.8103   -1.1816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9401   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    0.9898    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.6101    0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1936    0.9700    0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    1.5153    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.0726   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1306   -0.8949   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2355    1.1419   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.2038   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1259   -1.1065   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -1.8019   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.2688   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.2723   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8524    0.9606   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3791    0.3596    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
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  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  7 57  1  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 34  1  0  0  0  0
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 20 25  1  0  0  0  0
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 23 27  2  0  0  0  0
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 25 30  1  0  0  0  0
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 27 55  1  0  0  0  0
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 29 56  1  0  0  0  0
M  END
$$$$

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2023-07-08, 1434👍, 0💬