Molecule FYI-1007124

A

Molecule Summary:

ID: FYI-1007124
Names:
InChIKey: WETGHYJYRJALIB-UHFFFAOYSA-N
SMILES: Nc3ccc(S(N)(=C1CCCCC1)=C2CCCCC2)cc3

Received at FYIcenter.com on: 2024-02-01

Molecule ID: FYI-1007124 Edit

Molecule Structure InChIKey: WETGHYJYRJALIB-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3ccc(S(N)(=C1CCCCC1)=C2CCCCC2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007124
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007124-3D
FYIcenter.com

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.3682    0.1576    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    0.2256    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.1039   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.0442   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.0705   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.0937   -0.0733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -1.0251   -1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.9005    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -2.1190    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -3.2632    2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222   -2.8523    2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725   -1.6209    2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -0.4628    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    1.5428   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.9622   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    3.3432   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    4.3768   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    3.9893    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    2.6016    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.1326    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    0.1796    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.5149   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.5556    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.0461   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -0.0400   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1273   -1.8263    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -2.4188    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -4.1265    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -3.5766    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594   -2.6387    3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4382   -3.6817    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422   -1.3184    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.8755    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728   -0.1256    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.3744    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3744    1.9427   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.2326   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    3.6315   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    3.3212   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    4.4598   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9472    4.0196   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    2.5988    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    2.3103    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    0.1164    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.1771    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
$$$$

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2024-02-11, 375👍, 0💬