Molecule FYI-1013091

A

Molecule Summary:

ID: FYI-1013091
Names:
InChIKey: WXWSXHPXKYYAJV-UHFFFAOYSA-N
SMILES: CC(C)c3ccc(CS(=N)(=O)c2nc1ccccc1s2)cc3

Received at FYIcenter.com on: 2024-11-13

Molecule ID: FYI-1013091 Edit

Molecule Structure InChIKey: WXWSXHPXKYYAJV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)c3ccc(CS(=N)(=O)c2nc1ccccc1s2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013091
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    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
    1.2124    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625    0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    1.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227    5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4897    4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091    6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
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  2  9  1  0  0  0  0
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  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
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 14 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013091-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.7638   -0.7790   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.0658    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.8488    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.0250    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    2.4117    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    3.3192    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.8738    3.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    3.8585    4.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    3.9753    5.4049 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2273    4.7021    4.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    2.6986    6.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.1667    6.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    6.2687    6.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    6.9456    8.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    8.1816    8.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    8.7078    9.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    8.0305   10.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    6.8219   10.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    6.3052    8.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    4.8691    8.0408 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.4850    3.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    0.5773    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.4226   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -1.4274    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.1420   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.6598   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -1.5300    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -1.4645   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -0.2652    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    2.8041    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.3859    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951    4.8444    4.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    3.4826    5.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    4.1144    3.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    8.7288    7.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    9.6567   10.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    8.4373   11.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    6.2928   10.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    1.0818    4.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -0.4903    2.6862 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  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  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 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1038👍, 0💬