Molecule FYI-1013453

A

Molecule Summary:

ID: FYI-1013453
Names:
InChIKey: SHYWMMALSMZMJV-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3cccc(N(=O)=O)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013453 Edit

Molecule Structure InChIKey: SHYWMMALSMZMJV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3cccc(N(=O)=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013453
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    3.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013453-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -3.3502   -0.1378   -1.3674 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -3.7447    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.3279   -0.2669 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8904    2.4125   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.5370    0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -1.7542   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.8377   -0.7042 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.6116   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -3.1960   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.1431   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.2513   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.8370    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.9540   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.1825   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567    2.6099   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    1.8192    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    0.0303   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.8475    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    3.5615    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    3.1735    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    0.5941   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -1.2836    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.0628    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -2.9042   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -3.0658    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -2.8029   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -4.2816   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.2099   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    2.9201   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    1.5271    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.5233   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.7927    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    4.6185   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    3.9277    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -1.7944    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    0.3464    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1675👍, 0💬