Molecule FYI-1000974

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Molecule Summary:

ID: FYI-1000974
SMILES: S=C1S\\C(=C/c2ccc(C)cc2)C(=O)N1CCN(C)C

Received at FYIcenter.com on: 2021-08-20

Molecule ID: FYI-1000974 Edit

Molecule Structure SMILES String: S=C1SC(=C/c2ccc(C)cc2)C(=O)N1CCN(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000974
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.9557    2.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.1717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9266    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7112    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    6.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8551    0.0000 C   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000974-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.6021    0.1905    0.1263 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    0.0791   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    1.5216   -0.0696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.6108   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.1725    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895    0.4058    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.0112    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.8410    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486   -1.2590    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4192   -2.1957    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -0.8128   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    0.0157   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.8453   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -1.7382   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -1.0490   -0.1141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.4321   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -3.3311   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -2.9183   -2.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.9091   -2.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -3.8465   -3.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    2.2509    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    0.2721    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -1.1805    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6787   -2.4817    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -3.1117   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953   -1.7208   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -1.1326   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.3186   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -2.8674    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.4663    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -3.3827   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -4.3530   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -2.1322   -1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.6724   -3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -3.8727   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -3.8378   -3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -4.8767   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -3.5495   -4.5742 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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-12-28, 1740👍, 0💬