Molecule FYI-1013336

A

Molecule Summary:

ID: FYI-1013336
Names:
InChIKey: KJAWJGHBLSPOQR-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3cc(Cl)cc(Cl)c3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013336 Edit

Molecule Structure InChIKey: KJAWJGHBLSPOQR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3cc(Cl)cc(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013336
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
   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 Cl  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
   11.5904    7.0959    0.0000 Cl  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 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  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  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-1013336-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.0347   -0.0952    1.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    0.0656   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.0617   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -2.0299   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.3908   -2.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -0.3503   -3.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.0983   -3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.8973   -4.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.9610   -5.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    0.0502   -5.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9573   -4.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.9963   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.8199   -2.6064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    1.1989   -0.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    2.4265   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    2.7608    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    3.9652    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    4.3433    3.1699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    4.8607    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    4.5493   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    5.6573   -1.9145 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    3.3468   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.5941   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.6511   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.4303   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.8804   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    1.6007   -5.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    1.7271   -6.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.1280   -5.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.6638   -3.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -2.5883   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.0584   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.0983    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    5.7879    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.1250   -2.2857 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
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$

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2024-12-18, 965👍, 0💬