Molecule FYI-1002825

A

Molecule Summary:

ID: FYI-1002825
Names:
InChIKey: XGTJWUIMMWSYOY-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002825 Edit

Molecule Structure InChIKey: XGTJWUIMMWSYOY-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002825
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    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 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    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
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   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   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002825-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
    3.3911    2.9248    0.1337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    0.9607   -1.8001 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -0.0711    0.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -2.0672   -2.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -1.4122    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    1.0642    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -3.1078    1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.6639   -0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.0643    2.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    1.9620   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0556    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    2.7872   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    1.8638    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    3.5911    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    2.6968    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.6455   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -0.6498   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7391   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -0.8514   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.2423    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.5377   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.8289   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -3.8800   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -3.6207   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -2.8535    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    2.6688   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2944    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.5229    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6020    1.1854    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    4.1212   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    4.3544    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    3.3125    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512    2.0290    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    2.7535   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.8647   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0968   -0.9626    2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    0.7301    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -2.4610    2.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -3.7775    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -2.1064    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  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 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1193👍, 0💬