Molecule Editor

Molecule ID: FYI-1013989 Edit

Molecule Structure InChIKey: UCGKKNJGDAEPOB-WEVVVXLNSA-N

Molecule Structure SMILES String: Cc1ccccc1c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013989
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.3486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3105    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8799    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9486    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
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  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  2  0  0  0  0
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 16 15  1  0  0  0  0
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 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013989-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.3982   -1.3208   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -0.6635   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.6086   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.2758   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.6781    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.5791    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -1.2623   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -2.5420    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -2.9180    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -4.1622    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -5.0477    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -6.1151    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -4.6065    2.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -5.3952    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -5.0568    2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -5.7283    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225   -5.4252    1.4390 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -4.1242    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8883    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285   -6.5960    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -4.4765   -0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -3.5337   -0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.6870   -3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3583    2.2591   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    1.1888    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -1.0230    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.3212    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -3.7356    3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -6.4622    3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -5.1547    4.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -4.2901    3.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -6.5147    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -3.2328    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -4.4538   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -3.9123   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -5.3216   -0.8736 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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  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
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 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$