Molecule FYI-1005310

A

Molecule Summary:

ID: FYI-1005310
Names:
InChIKey: FECGMNIHUGUVBE-SOFGYWHQSA-N
SMILES: COc1cc(NC(=O)NC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-10-24

Molecule ID: FYI-1005310 Edit

Molecule Structure InChIKey: FECGMNIHUGUVBE-SOFGYWHQSA-N

Molecule Structure SMILES String: COc1cc(NC(=O)NC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005310
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   19.3989    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   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
   15.7616    2.8000    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    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   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
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   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  2  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  2  0  0  0  0
  9  7  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23  3  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005310-3D
FYIcenter.com

 50 50  0  0  0  0  0  0  0  0999 V2000
    0.2940   -0.5251   -2.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -0.7989   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    0.2084   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.4526   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    2.4472    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    3.7113    0.0550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    4.1675   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    3.5535   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    5.4536   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    6.3397    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    6.1039    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    7.6590    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    7.4910    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    8.8461    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206    8.6771    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   10.0109    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   10.4039   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5449   11.7538   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735   12.5117   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0604   11.5950   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.1815    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.9393    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.0390    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.2542    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.4039   -3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.3182   -3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0071    1.6484   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    4.3773    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4303    6.9088   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    9.4143   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    9.4273    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    8.1357    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437    8.0695   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   10.6791    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1064    9.7313   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5109   11.9806   -2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4695   11.0327   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5498   12.5749   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   11.0665    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.9324    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.7545    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -1.2815    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
$$$$

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2023-11-02, 571👍, 0💬