Molecule FYI-1013444

A

Molecule Summary:

ID: FYI-1013444
Names:
InChIKey: OEQUPOCGKXFPRL-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1s2)Nc3ccc(Cl)cc3Cl

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

Molecule ID: FYI-1013444 Edit

Molecule Structure InChIKey: OEQUPOCGKXFPRL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1s2)Nc3ccc(Cl)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1013444
FYIcenter.com

 22 24  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
   11.5904    1.4959    0.0000 Cl  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
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 Cl  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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013444-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -0.8227   -1.1712    2.2615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -2.5568   -0.5803 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.9782    1.2221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    3.1173   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.7696   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.3900    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    3.0375   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.3713    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.6096   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.5688    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.4843   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    2.6259    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.4317    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.7705    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -1.6451   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.9044    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -2.8448   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -0.7776    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.7170   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -1.7015    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -0.2069   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -1.4162   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.6599    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.3343   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.4457    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    3.1413    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.1240    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.8245    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.6098   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -3.8448    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -3.7371   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    1.6258   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -2.6455    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    0.0274   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1292👍, 0💬