Molecule FYI-1013755

A

Molecule Summary:

ID: FYI-1013755
Names:
InChIKey: DUCKQJWQUWLIBL-SNVBAGLBSA-M
SMILES: Cc2nc(/N=C([O-])\\[C@@H](C)n1c(N)nnc1SCC#N)sc2C(=O)OCC(C)C

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013755 Edit

Molecule Structure InChIKey: DUCKQJWQUWLIBL-SNVBAGLBSA-M

Molecule Structure SMILES String: Cc2nc(/N=C([O-])\[C@@H](C)n1c(N)nnc1SCC#N)sc2C(=O)OCC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013755
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    5.1681    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    5.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140    7.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467    8.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    7.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1467    5.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    4.8362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9313    6.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5007    7.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826    7.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    3.4110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 O   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
    1.2124    2.1000    0.0000 C   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    1.4000    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  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  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
 15 11  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  3  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22  3  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013755-3D
FYIcenter.com

 48 49  0  0  1  0  0  0  0  0999 V2000
   -2.7586   -0.4491   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -0.2695    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    1.0298    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.0594    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    2.0950    0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    3.2252   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    4.1020   -0.3573 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0597    3.5599   -1.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4291    5.0548   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.0586   -2.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    3.3205   -3.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    4.1478   -3.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    2.6815   -4.6594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    2.0591   -4.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962    2.3427   -3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    2.0104   -2.7898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    0.6512   -3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.2176   -3.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -0.1477   -3.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.5105    0.5192 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -1.2516    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -2.6936    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -3.4961    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -3.0495   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -4.3452   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -5.3223   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -4.7965    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -6.6743   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.5156   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.0477    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.9454   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    3.0706   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    5.6768   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    5.4180   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    5.2253   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    4.2752   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    4.0589   -3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.1983   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.9655   -4.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -4.7574   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -4.1916   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -5.4542    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -4.6060   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -3.8639    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -5.5234    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -6.5822   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -7.4052   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -7.0756   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1213👍, 0💬