Molecule FYI-1013983

A

Molecule Summary:

ID: FYI-1013983
Names:
InChIKey: ZQTCDKFKYFJPCS-XBXARRHUSA-N
SMILES: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccc1Cl)[nH]n2

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

Molecule ID: FYI-1013983 Edit

Molecule Structure InChIKey: ZQTCDKFKYFJPCS-XBXARRHUSA-N

Molecule Structure SMILES String: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccc1Cl)[nH]n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013983
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   14.8798    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    2.7362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    1.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.0000    0.0000 Cl  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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 16  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013983-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.1436   -6.7741    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -5.2264    1.1558 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -5.2190    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -5.0378    2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -4.0827    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -3.6794   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -2.7075   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -2.7746   -2.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -3.6712   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719   -4.4862   -3.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009   -3.5753   -2.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386   -4.3364   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920   -3.9008   -3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -4.2607   -3.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   -4.6834   -4.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7357   -4.9815   -5.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772   -4.8697   -4.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7615   -4.4783   -3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054   -4.1812   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844   -3.7409   -1.1626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7351   -2.9358   -2.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -2.7106   -1.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -7.5713    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319   -6.7778    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -6.9086   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -3.7134    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -4.0744   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -1.6871   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -2.9419   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -2.1432   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -5.0969   -4.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116   -4.7665   -5.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8184   -5.2923   -6.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8551   -5.0897   -5.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6580   -4.4052   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4210   -2.3957   -1.6892 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  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1203👍, 0💬