Molecule FYI-1006786

A

Molecule Summary:

ID: FYI-1006786
Names:
InChIKey: IWRYBDKAEYHCQU-UHFFFAOYSA-N
SMILES: O=C4CC(c2cnc(Nc1ccc(F)cc1)s2)=Nc3ccccc3N4

Received at FYIcenter.com on: 2024-01-16

Molecule ID: FYI-1006786 Edit

Molecule Structure InChIKey: IWRYBDKAEYHCQU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CC(c2cnc(Nc1ccc(F)cc1)s2)=Nc3ccccc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006786
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.3926    0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3812    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.4577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    7.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    5.0697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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  1  0  0  0  0
 18 17  2  0  0  0  0
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 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
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 24 15  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006786-3D
FYIcenter.com

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1242   -1.0391    0.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5229   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    0.7197   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.8257   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    2.9563    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    4.2538    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    5.1456    0.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    4.5478    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    5.1909    0.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    6.5482    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.3316    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    8.7058    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    9.2912   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   10.6118   -0.6733 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    8.5292   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    7.1635   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.8571    0.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    1.8235    0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.7646    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.1362    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    0.1809   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -1.1722   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4196   -0.6141    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.1152    0.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2157    9.3267    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    9.0008   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    6.5821   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    2.1907    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.4965   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -1.9173   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.6314    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.0585    0.7471 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
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  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1371👍, 0💬