Molecule FYI-1006316

A

Molecule Summary:

ID: FYI-1006316
Names:
InChIKey: YNOQFQLDZODJFO-UHFFFAOYSA-N
SMILES: COc3ccc(c2csc(NS(=O)(=O)c1cccc(Cl)c1C)n2)cc3

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006316 Edit

Molecule Structure InChIKey: YNOQFQLDZODJFO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2csc(NS(=O)(=O)c1cccc(Cl)c1C)n2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006316
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   14.4167    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    4.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    3.0993    0.0000 C   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  2  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  2  0  0  0  0
 23  7  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006316-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -6.4287    1.4301   -1.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.8429    0.2178 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    2.7190    1.2959 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -1.9826    1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.7643   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8823   -1.3629   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    0.6110    1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.2878    0.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -0.7304    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.2136   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -1.6143    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    0.2758   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.0863    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    1.1580   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.0112    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    0.4009    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -1.5520    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -0.6070   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.3440    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    1.1594   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.9503    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    0.5664   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   -1.5430    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.7846   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -0.5292   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.3220    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -2.3588    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.6783   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    2.0725   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    1.5375   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204   -2.2388    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037   -0.5716   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    3.1074    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    2.2099   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.5609    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.2120   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -2.5956    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    0.2797   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276   -0.1563   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.1514   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 1975👍, 0💬