Molecule FYI-1013988

A

Molecule Summary:

ID: FYI-1013988
Names:
InChIKey: YPRAHPJBKOCRRP-XBXARRHUSA-N
SMILES: COc2cccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)c2

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

Molecule ID: FYI-1013988 Edit

Molecule Structure InChIKey: YPRAHPJBKOCRRP-XBXARRHUSA-N

Molecule Structure SMILES String: COc2cccc(c1cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013988
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   14.5638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1333    1.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3103    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    2.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027    2.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.9349    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  3  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 11  1  0  0  0  0
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 13  9  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013988-3D
FYIcenter.com

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.0516    2.9022    2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.4967    2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    2.5921    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.9446   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    3.0173   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    2.7685   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    2.4499   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    2.3521   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512    2.6109   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    2.4926   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333    2.6729   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.5367   -2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452    3.0164   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369    3.1753    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2362    4.5957    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7398    5.0172   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    6.6278   -1.3517 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9265    7.5553   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7886    7.1364   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    6.6304   -2.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    2.1537   -2.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148    2.0756   -2.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    2.3244    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.8722    3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    2.2098    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    3.9315    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    3.1722    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    3.2921   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    2.8571   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    2.8931    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7713    3.0712    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4445    2.4806   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682    2.9211    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    5.2691    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8292    4.3610   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996    7.5479   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5025    7.1224   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2458    8.5817   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    1.9882   -3.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    2.0383    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  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 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  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 30  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1189👍, 0💬