Molecule FYI-1004689

A

Molecule Summary:

ID: FYI-1004689
Names:
InChIKey: DNIUPVMPQMQCNN-SOFGYWHQSA-N
SMILES: COc1cc(ONC(=O)CCCC/C=C/C(C)C)ccc1Cl

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004689 Edit

Molecule Structure InChIKey: DNIUPVMPQMQCNN-SOFGYWHQSA-N

Molecule Structure SMILES String: COc1cc(ONC(=O)CCCC/C=C/C(C)C)ccc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1004689
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.8000    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    0.7000    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 C   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
   10.9119    2.8000    0.0000 C   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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   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
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  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  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  2  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  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004689-3D
FYIcenter.com

 46 46  0  0  0  0  0  0  0  0999 V2000
    1.3421    8.6617    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    8.0358   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    6.9244   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    6.7902   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    5.6840   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    5.6741   -1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    4.3987   -1.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6559    4.3455   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442    3.2907   -2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484    5.6469   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6218    5.6975   -3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    7.0382   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192    7.0852   -4.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798    8.3810   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4186    9.2196   -5.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122   10.5039   -5.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470   10.4800   -6.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3018   11.7058   -5.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    4.7176    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    4.8326    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    5.9105    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    5.8094    1.8210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    9.6469    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    8.8082    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    8.1165    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    7.5553   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    3.6454   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    5.7442   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955    6.4977   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464    5.5543   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157    4.8749   -3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394    7.1849   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634    7.8616   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311    6.9180   -5.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2174    6.2667   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602    8.6156   -3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9435    8.9753   -6.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6604   10.6222   -4.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   10.3703   -7.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0372    9.6522   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9240   11.4108   -6.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414   11.6627   -6.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8720   12.6394   -5.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4995   11.7536   -4.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    3.8711    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    4.0575    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-09-25, 596👍, 0💬