Molecule FYI-1009754

A

Molecule Summary:

ID: FYI-1009754
Names:
InChIKey: BVXGYAMEMUSFKV-UHFFFAOYSA-N
SMILES: CC(=O)NCCc1c[nH]c2=CCC(SC(C)C)C=c12

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009754 Edit

Molecule Structure InChIKey: BVXGYAMEMUSFKV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NCCc1c[nH]c2=CCC(SC(C)C)C=c12

Download SDF Download SVG Structure in 2D SDF:

FYI-1009754
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.2002    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    7.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    7.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    5.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
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  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 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  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 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009754-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
    0.8953   -1.0368    3.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.1780    3.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -1.7159    4.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.6423    2.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.6490    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -1.9198    1.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386   -1.8921    1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617   -1.2716    2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   -1.3871    2.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058   -2.1676    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -2.5849    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173   -3.5015   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510   -3.8867   -0.9446 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2266   -5.7305   -0.9386 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -6.0677   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -5.5343   -2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -7.5866   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.2912   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -2.5183    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -1.4622    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.5714    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.0217    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -0.2180    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -0.5287    3.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    0.2335    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -1.9982    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -2.8142    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983   -0.7161    3.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520   -1.1369    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659   -2.2885    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204   -4.3931   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066   -3.0209   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -3.5553   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -5.6401   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -5.7883   -3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -4.4478   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -5.9632   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0151   -8.0958   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   -7.8571   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -7.9844   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -3.4933   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  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
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$

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2024-05-22, 171👍, 0💬