Molecule FYI-1002835

A

Molecule Summary:

ID: FYI-1002835
Names:
InChIKey: NKYZAALBVOKIMZ-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002835 Edit

Molecule Structure InChIKey: NKYZAALBVOKIMZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002835
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 N   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  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
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002835-3D
FYIcenter.com

 49 50  0     0  0  0  0  0  0999 V2000
    3.6648    2.5574   -0.5257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.4633    0.0569 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -2.8647   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.8735   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    0.5342   -0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -2.5180   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.8164   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -1.7633    1.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.2454    1.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.1518   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    2.0750   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    2.9838    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.6329   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.5374    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    2.4979    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.5160   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.7892   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.5386   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -1.0717    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.0491   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.2562   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.8795    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -2.7699    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -2.5243    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.2856   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    2.6417   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    3.0652   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    1.3888   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9007    0.5872    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    1.6860   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329    3.2222    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.5444    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    3.5177    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    2.1124    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.0717   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.5681   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -2.0915    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -0.9351    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -2.7480    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -3.7497    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2221   -3.3163    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0852    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    0.5604    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -2.2786   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -1.3169   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -3.0850   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2464👍, 0💬