Molecule FYI-1004277

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A

Molecule Summary:

ID: FYI-1004277
Names:
InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N
SMILES: Cc3ccc(C)c(n2sc1cc(F)ccc1c2=O)c3

Received at FYIcenter.com on: 2023-08-25

Molecule ID: FYI-1004277 Edit

Molecule Structure InChIKey: GRGDWLDSVPJEJU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(C)c(n2sc1cc(F)ccc1c2=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004277
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.9531    8.3083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    5.5923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    2.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19  6  2  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004277-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    0.5621   -0.0483   -1.6545 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    0.2112   -0.8709 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.0786    2.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.0317   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.0916   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.3183   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0976    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.0535   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.0490    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.0946   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.0548   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -1.3582   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -0.1716   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.1801    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.6053   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.0908   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    2.3232   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    0.2180    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.1736   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    2.0528   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -2.3050   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -0.2160   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.2149    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -3.4640    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -2.7608   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.6158    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.0572   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    2.6220   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359    2.2084    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    3.1314    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    0.2825    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 841👍, 0💬