Molecule FYI-1002896

A

Molecule Summary:

ID: FYI-1002896
Names:
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
SMILES: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCCCC2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002896 Edit

Molecule Structure InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002896
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    9.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3556    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
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 15 12  1  0  0  0  0
 11 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002896-3D
FYIcenter.com

 45 46  0     0  0  0  0  0  0999 V2000
   -2.7942   -2.8819    0.7515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -0.4301   -0.3393 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.3631    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -1.3449   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -0.6965    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.2866    0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    2.7657   -1.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    1.1495   -0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.7793    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.0349   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.4794    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -1.9723   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.7800    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.2665   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.8546   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.4162   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3062    0.9959   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.2537    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -1.3158    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9444    0.8605    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.6530   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -2.0414   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1650    1.1826   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5268    1.2337    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5599    1.7302   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

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2023-05-09, 2279👍, 0💬