Molecule FYI-1006300

A

Molecule Summary:

ID: FYI-1006300
Names:
InChIKey: YXTVLLJONNNBNQ-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccc(Cl)c(Cl)c1)ccc2C3=O)C(=O)N4

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

Molecule ID: FYI-1006300 Edit

Molecule Structure InChIKey: YXTVLLJONNNBNQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)Nc1ccc(Cl)c(Cl)c1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006300
FYIcenter.com

 31 34  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
   17.4539    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539    7.3641    0.0000 Cl  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
   13.8166    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    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
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    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
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539    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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 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  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  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
 25 19  1  0  0  0  0
 26 25  2  0  0  0  0
 27 18  1  0  0  0  0
 27 15  1  0  0  0  0
 28 27  2  0  0  0  0
 29 16  2  0  0  0  0
 29 12  1  0  0  0  0
 30  6  1  0  0  0  0
 31 30  2  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006300-3D
FYIcenter.com

 49 52  0     1  0  0  0  0  0999 V2000
    8.5331    0.9683    1.8938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    3.5845    0.0718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.7007    2.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -0.6784   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363    3.6041   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.3894   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -0.2322    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878    1.4771   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -2.4638   -0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197   -1.0802   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.6100    0.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7784   -0.0430   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7785   -1.1194   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -1.8447    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -1.2818    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    2.9234    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    0.3936   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.4454   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6476    2.7261   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.9032    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.5136   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -3.2356    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -2.8930   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -1.2176   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.0243   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.0133    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    1.1516   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.0762    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9385    2.2036    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9913   -3.0889   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.8650    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -0.8948    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.2559   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.1125   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 17 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
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 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
$$$$

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2023-12-17, 2404👍, 0💬