Molecule FYI-1008680

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A

Molecule Summary:

ID: FYI-1008680
Names:
InChIKey: LLFARFYEGBEUFC-UHFFFAOYSA-N
SMILES: CCCSc1nc(C)cc(=O)[nH]1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008680 Edit

Molecule Structure InChIKey: LLFARFYEGBEUFC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCSc1nc(C)cc(=O)[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008680
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008680-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    1.4785    0.8287    1.0996 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -2.6120   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.2608    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -0.9916    0.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    0.3605    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    0.0496   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.9112   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.2872    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -0.2943   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.3873   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    2.0136   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.4263    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    1.4437    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0006    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.4158   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -1.0344   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    2.2464    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    0.0660   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.0617   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.3829   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.7251   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    2.6520    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    1.6297   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    2.6328   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
$$$$

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2024-04-29, 149👍, 0💬