Molecule FYI-1006291

A

Molecule Summary:

ID: FYI-1006291
Names:
InChIKey: BCTZVDWPHVNFTR-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccc(Cl)cc1)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006291 Edit

Molecule Structure InChIKey: BCTZVDWPHVNFTR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccc(Cl)cc1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006291
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.8787    5.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4538    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8165    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4538    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.8641    0.0000 C   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  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 26 14  1  0  0  0  0
 27 26  2  0  0  0  0
 28 15  2  0  0  0  0
 28 11  1  0  0  0  0
 29  5  1  0  0  0  0
 30 29  2  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006291-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
    8.2378    3.6946    0.4671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -1.7731    2.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.7091   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003    3.5359   -0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.2721   -1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -0.2599    0.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    1.4283   -0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.3708   -0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -0.9755    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.5606    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4805   -0.0318   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    2.0253    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -1.0984   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.8544    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -1.3226    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.8546    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    0.3525   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -1.3910   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.6644   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -2.9116    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.4571   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -3.2104    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -2.8018   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.1114   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.1397    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.0977    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.2812   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.1971    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    2.3806   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.3386    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8550   -1.7701    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629   -0.7858    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2630    1.1502    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    3.2641   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
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 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
$$$$

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2023-12-14, 266👍, 0💬