Molecule FYI-1013981

A

Molecule Summary:

ID: FYI-1013981
Names:
InChIKey: QMGFLEZWBSITLT-ONNFQVAWSA-N
SMILES: CCOc2ccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)cc2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013981 Edit

Molecule Structure InChIKey: QMGFLEZWBSITLT-ONNFQVAWSA-N

Molecule Structure SMILES String: CCOc2ccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013981
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.4873    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0950    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2721    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0568    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3103    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  8  7  2  0  0  0  0
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  9  4  2  0  0  0  0
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 11 10  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013981-3D
FYIcenter.com

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.1022    0.7831    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    1.0550    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.8169   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.9898   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.4122   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    1.5318   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    1.2253   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    1.3083   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301    0.5433   -3.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462    0.9485   -3.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    0.5530   -3.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941    1.3236   -3.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789   -0.7498   -4.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295   -1.2840   -4.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9164   -1.8391   -3.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156   -1.0970   -3.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575   -1.7839   -2.3456 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4938   -1.6568   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2949   -3.1993   -2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3076   -0.9089   -2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472    1.9252   -2.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    2.1460   -1.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.8085   -2.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    0.6988   -2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.0013    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.2658    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7796    2.0988    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    1.6485    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    1.8503    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216   -0.2074   -3.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559   -1.3283   -4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3854   -0.4940   -5.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861   -2.0700   -5.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8629   -2.9063   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0239   -0.0465   -3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5915   -2.2649   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2843   -0.6100   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0730    0.3738   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 38  1  0  0  0  0
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 18 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 1725👍, 0💬