Molecule FYI-1006091

A

Molecule Summary:

ID: FYI-1006091
Names:
InChIKey: FSMFVUFAXDECGJ-URBIQPSMSA-N
SMILES: O=S4(=O)NC/C(=N\\N=C\\c2ccc1ccccc1c2O)c3ccccc34

Received at FYIcenter.com on: 2023-11-26

Molecule ID: FYI-1006091 Edit

Molecule Structure InChIKey: FSMFVUFAXDECGJ-URBIQPSMSA-N

Molecule Structure SMILES String: O=S4(=O)NC/C(=N\N=C\c2ccc1ccccc1c2O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006091
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.4621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  3  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
 11  2  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
 15 14  2  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  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006091-3D
FYIcenter.com

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.7773   -0.1882    1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.4481    0.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -1.5052   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.9603   -0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.1202   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.9198   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.9262    0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    4.1588    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    5.1515    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    6.5501    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    6.7941    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    8.0981    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    9.1845    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   10.4884    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   11.5898    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   11.4008    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   10.1101    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    8.9666    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    7.6244    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    7.3262    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.5231   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.3447   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.9391   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.0638   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.9083    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.6189    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3837    2.4171    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.9403   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    4.9766    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    5.9713    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    8.2556    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   10.6594    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   12.5920    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   12.2566    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   10.0279    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    8.1125    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.2043   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -1.0579   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -3.0599   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -2.7858    0.0275 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 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1424👍, 0💬