Molecule FYI-1002881

A

Molecule Summary:

ID: FYI-1002881
Names:
InChIKey: JLTYMZHHPVSLKL-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002881 Edit

Molecule Structure InChIKey: JLTYMZHHPVSLKL-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002881
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    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
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002881-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
   -3.3225    3.1326   -0.5971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.7447    1.0649 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -0.1911   -2.1162 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -2.6912    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -0.2554    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    2.1563    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -3.0426   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    0.3567   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    0.0899   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    0.2163   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.0505   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.5129    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.9842   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.3994   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.7529    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.3164   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.5477   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -0.6189    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    1.7038   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.3265   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -0.3328    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    1.9899    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.9717    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -3.9931    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.7531   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -0.9264   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -0.4495    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.2394   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.5702    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    2.1270   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -1.6385    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    2.5058   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   -1.1254    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222    3.0056    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    1.1945    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -0.5238   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    1.1247   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -4.1393    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -4.7605    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -4.0667    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1318👍, 0💬