Molecule FYI-1013367

A

Molecule Summary:

ID: FYI-1013367
Names:
InChIKey: CRYREJNYVMHFLM-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(Cl)cc3Cl

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

Molecule ID: FYI-1013367 Edit

Molecule Structure InChIKey: CRYREJNYVMHFLM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc3ccc(Cl)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1013367
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 C   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 N   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-1013367-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.1504    0.4820    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -0.0521   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -0.9404    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -1.5739    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -2.4178    2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -3.7568    2.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -4.0814    4.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -5.2648    4.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -5.2411    5.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -4.0603    6.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -2.8728    6.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.9154    4.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.9230    4.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.1096   -1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    0.9403   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.9708   -2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    2.7305   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.4756   -4.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.3825   -5.8784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4917   -4.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7377   -3.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791   -0.4796   -3.8385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -0.3084    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.7186    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.1992    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.8060    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4397    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -6.1878    4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -6.1538    6.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -4.0639    7.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.9572    6.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.9730    4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.5411   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    2.2173   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    3.5113   -3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    1.3059   -5.6738 H   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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  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
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1100👍, 0💬