Molecule FYI-1009267

A

Molecule Summary:

ID: FYI-1009267
Names:
InChIKey: DHWHATJBMOCPPV-UHFFFAOYSA-N
SMILES: O=S(=O)(Nc1ccc(Cl)cc1Cl)c3ccc2CCCCc2c3

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009267 Edit

Molecule Structure InChIKey: DHWHATJBMOCPPV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(Nc1ccc(Cl)cc1Cl)c3ccc2CCCCc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009267
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.7622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 Cl  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
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  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
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009267-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.9231   -0.2170   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.0408    0.0869 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.1913    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.0758    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.0908   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    0.8090   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    1.7782   -2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.0371   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    4.2230   -3.1006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    3.3381   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.3633   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    2.7447    1.6361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -1.4149    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -2.6515    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -3.8045    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -3.7354    2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -5.0074    3.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -4.8821    4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -3.5936    5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -2.3799    4.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -2.4848    2.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.3255    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.2455    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -0.1669   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    1.5465   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    4.3211   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -2.7240   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951   -4.7661    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -5.8188    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -5.2870    3.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -4.8936    3.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -5.7481    4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -3.5403    5.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -3.5885    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -2.2750    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -1.4798    4.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -0.3599    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
$$$$

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2024-05-16, 1189👍, 0💬